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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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-dd707cab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/5sRNA-dd707cab/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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1019.692693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.692693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.865835 (E_RNA) where: Base-Base interactions energy: -715.445 where: short stacking energy: -303.972 Base-Backbone interact. energy: -1.686 local terms energy: -315.734728 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -72.512 Dist. restrs. and SS energy: 13.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1052.089839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.089839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.221871 (E_RNA) where: Base-Base interactions energy: -719.243 where: short stacking energy: -307.353 Base-Backbone interact. energy: 0.373 local terms energy: -337.351042 where: bonds (distance) C4'-P energy: -60.760 bonds (distance) P-C4' energy: -71.037 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -55.874 tors. eta vs tors. theta energy: -76.552 Dist. restrs. and SS energy: 4.132 (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: 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1108.311764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.311764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.512280 (E_RNA) where: Base-Base interactions energy: -754.719 where: short stacking energy: -360.955 Base-Backbone interact. energy: -0.927 local terms energy: -370.866825 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -83.607 flat angles P-C4'-P energy: -53.580 tors. eta vs tors. theta energy: -86.420 Dist. restrs. and SS energy: 18.201 (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: 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1087.568787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.568787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.762235 (E_RNA) where: Base-Base interactions energy: -758.691 where: short stacking energy: -305.068 Base-Backbone interact. energy: -2.969 local terms energy: -330.102004 where: bonds (distance) C4'-P energy: -63.421 bonds (distance) P-C4' energy: -69.461 flat angles C4'-P-C4' energy: -82.259 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -79.167 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: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1019.855494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.855494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.128251 (E_RNA) where: Base-Base interactions energy: -708.832 where: short stacking energy: -292.171 Base-Backbone interact. energy: -1.889 local terms energy: -312.406716 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -76.092 flat angles P-C4'-P energy: -47.233 tors. eta vs tors. theta energy: -67.820 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: 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1134.603062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.603062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.985726 (E_RNA) where: Base-Base interactions energy: -752.254 where: short stacking energy: -325.585 Base-Backbone interact. energy: -1.066 local terms energy: -385.665387 where: bonds (distance) C4'-P energy: -73.648 bonds (distance) P-C4' energy: -80.626 flat angles C4'-P-C4' energy: -90.269 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -89.049 Dist. restrs. and SS energy: 4.383 (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: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1126.079252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.079252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.685355 (E_RNA) where: Base-Base interactions energy: -781.287 where: short stacking energy: -349.220 Base-Backbone interact. energy: 0.132 local terms energy: -356.530897 where: bonds (distance) C4'-P energy: -73.174 bonds (distance) P-C4' energy: -74.764 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -83.680 Dist. restrs. and SS energy: 11.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1126.917114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.917114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.014722 (E_RNA) where: Base-Base interactions energy: -761.509 where: short stacking energy: -341.638 Base-Backbone interact. energy: -1.724 local terms energy: -369.782489 where: bonds (distance) C4'-P energy: -67.639 bonds (distance) P-C4' energy: -85.051 flat angles C4'-P-C4' energy: -76.321 flat angles P-C4'-P energy: -53.177 tors. eta vs tors. theta energy: -87.595 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1038.413399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.413399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.274234 (E_RNA) where: Base-Base interactions energy: -711.278 where: short stacking energy: -303.840 Base-Backbone interact. energy: -0.168 local terms energy: -331.828789 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -74.559 flat angles C4'-P-C4' energy: -75.762 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -81.746 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: 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1165.336191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.336191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.570977 (E_RNA) where: Base-Base interactions energy: -834.984 where: short stacking energy: -346.257 Base-Backbone interact. energy: 0.058 local terms energy: -334.644345 where: bonds (distance) C4'-P energy: -68.463 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -72.911 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -79.174 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: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1193.051322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.051322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.627490 (E_RNA) where: Base-Base interactions energy: -824.167 where: short stacking energy: -347.590 Base-Backbone interact. energy: 0.326 local terms energy: -370.786273 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -74.817 flat angles C4'-P-C4' energy: -86.913 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -86.772 Dist. restrs. and SS energy: 1.576 (S_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: 8 Temperature: 1.050000 Total energy: -1123.521186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.521186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.784696 (E_RNA) where: Base-Base interactions energy: -775.174 where: short stacking energy: -333.699 Base-Backbone interact. energy: -0.531 local terms energy: -357.079477 where: bonds (distance) C4'-P energy: -70.004 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -75.786 flat angles P-C4'-P energy: -54.629 tors. eta vs tors. theta energy: -87.164 Dist. restrs. and SS energy: 9.264 (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: 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1064.566760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.566760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.845119 (E_RNA) where: Base-Base interactions energy: -753.373 where: short stacking energy: -321.091 Base-Backbone interact. energy: -0.192 local terms energy: -318.280111 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -87.227 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. 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: -1226.755568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.755568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.799461 (E_RNA) where: Base-Base interactions energy: -843.064 where: short stacking energy: -362.905 Base-Backbone interact. energy: -1.005 local terms energy: -383.730014 where: bonds (distance) C4'-P energy: -72.266 bonds (distance) P-C4' energy: -75.380 flat angles C4'-P-C4' energy: -92.122 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -92.738 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: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1165.359207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.359207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.222649 (E_RNA) where: Base-Base interactions energy: -817.970 where: short stacking energy: -330.416 Base-Backbone interact. energy: 2.427 local terms energy: -352.679323 where: bonds (distance) C4'-P energy: -76.087 bonds (distance) P-C4' energy: -72.171 flat angles C4'-P-C4' energy: -77.323 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -75.262 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: 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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1127.727087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.727087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.457574 (E_RNA) where: Base-Base interactions energy: -794.332 where: short stacking energy: -337.272 Base-Backbone interact. energy: -1.476 local terms energy: -349.649427 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -66.988 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -54.049 tors. eta vs tors. theta energy: -95.831 Dist. restrs. and SS energy: 17.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1130.064887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.064887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.584046 (E_RNA) where: Base-Base interactions energy: -763.363 where: short stacking energy: -337.538 Base-Backbone interact. energy: -0.204 local terms energy: -371.016569 where: bonds (distance) C4'-P energy: -71.053 bonds (distance) P-C4' energy: -67.296 flat angles C4'-P-C4' energy: -79.473 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -99.352 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -933.966664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.966664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.330426 (E_RNA) where: Base-Base interactions energy: -654.939 where: short stacking energy: -300.329 Base-Backbone interact. energy: 0.666 local terms energy: -286.057500 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 6.364 (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: 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1304.186775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.186775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.605996 (E_RNA) where: Base-Base interactions energy: -934.350 where: short stacking energy: -372.184 Base-Backbone interact. energy: -1.451 local terms energy: -373.804642 where: bonds (distance) C4'-P energy: -70.669 bonds (distance) P-C4' energy: -76.285 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -57.085 tors. eta vs tors. theta energy: -95.290 Dist. restrs. and SS energy: 5.419 (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: 10 Temperature: 0.950000 Total energy: -1280.987272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.987272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.888221 (E_RNA) where: Base-Base interactions energy: -894.190 where: short stacking energy: -391.605 Base-Backbone interact. energy: -1.836 local terms energy: -385.863034 where: bonds (distance) C4'-P energy: -74.116 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -91.280 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -96.230 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1213.964945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.964945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.422523 (E_RNA) where: Base-Base interactions energy: -844.819 where: short stacking energy: -368.029 Base-Backbone interact. energy: -2.303 local terms energy: -367.300392 where: bonds (distance) C4'-P energy: -72.547 bonds (distance) P-C4' energy: -74.843 flat angles C4'-P-C4' energy: -78.837 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -93.574 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1156.104287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.104287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.904862 (E_RNA) where: Base-Base interactions energy: -805.600 where: short stacking energy: -335.811 Base-Backbone interact. energy: 0.570 local terms energy: -358.874301 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -87.445 flat angles C4'-P-C4' energy: -85.954 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: 7.801 (S_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: 10 Temperature: 1.100000 Total energy: -1162.119225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.119225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.957010 (E_RNA) where: Base-Base interactions energy: -799.914 where: short stacking energy: -344.163 Base-Backbone interact. energy: 0.586 local terms energy: -367.628928 where: bonds (distance) C4'-P energy: -72.675 bonds (distance) P-C4' energy: -74.615 flat angles C4'-P-C4' energy: -82.825 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -94.341 Dist. restrs. and SS energy: 4.838 (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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1163.090260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.090260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.929551 (E_RNA) where: Base-Base interactions energy: -823.276 where: short stacking energy: -366.914 Base-Backbone interact. energy: -2.192 local terms energy: -346.460873 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -102.431 Dist. restrs. and SS energy: 8.839 (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: 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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -937.160317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.160317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.766437 (E_RNA) where: Base-Base interactions energy: -661.609 where: short stacking energy: -283.916 Base-Backbone interact. energy: -0.961 local terms energy: -285.196614 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -68.762 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -70.247 Dist. restrs. and SS energy: 10.606 (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: 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1307.722631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.722631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.901574 (E_RNA) where: Base-Base interactions energy: -941.889 where: short stacking energy: -371.186 Base-Backbone interact. energy: 0.925 local terms energy: -369.937716 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -72.458 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -92.650 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1293.471441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.471441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.905924 (E_RNA) where: Base-Base interactions energy: -905.479 where: short stacking energy: -369.008 Base-Backbone interact. energy: 0.608 local terms energy: -389.035202 where: bonds (distance) C4'-P energy: -78.990 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -85.462 flat angles P-C4'-P energy: -59.228 tors. eta vs tors. theta energy: -100.243 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: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1258.048080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.048080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.565276 (E_RNA) where: Base-Base interactions energy: -860.274 where: short stacking energy: -382.115 Base-Backbone interact. energy: -0.400 local terms energy: -397.891308 where: bonds (distance) C4'-P energy: -76.954 bonds (distance) P-C4' energy: -79.891 flat angles C4'-P-C4' energy: -82.241 flat angles P-C4'-P energy: -56.138 tors. eta vs tors. theta energy: -102.667 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1186.114034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.114034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.600560 (E_RNA) where: Base-Base interactions energy: -843.486 where: short stacking energy: -352.589 Base-Backbone interact. energy: -2.150 local terms energy: -341.964439 where: bonds (distance) C4'-P energy: -67.395 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -76.567 flat angles P-C4'-P energy: -51.526 tors. eta vs tors. theta energy: -77.031 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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1204.969107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.969107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.820056 (E_RNA) where: Base-Base interactions energy: -829.922 where: short stacking energy: -363.969 Base-Backbone interact. energy: 0.646 local terms energy: -378.544850 where: bonds (distance) C4'-P energy: -75.696 bonds (distance) P-C4' energy: -78.010 flat angles C4'-P-C4' energy: -76.563 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -101.795 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1109.569840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.569840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.572370 (E_RNA) where: Base-Base interactions energy: -771.461 where: short stacking energy: -339.464 Base-Backbone interact. energy: -1.110 local terms energy: -346.001226 where: bonds (distance) C4'-P energy: -70.141 bonds (distance) P-C4' energy: -65.829 flat angles C4'-P-C4' energy: -80.363 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -91.897 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. 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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -908.476508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.476508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.477239 (E_RNA) where: Base-Base interactions energy: -632.627 where: short stacking energy: -258.849 Base-Backbone interact. energy: 1.883 local terms energy: -285.733710 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -61.244 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: 8.001 (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: 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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1322.675369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.675369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.325404 (E_RNA) where: Base-Base interactions energy: -935.537 where: short stacking energy: -379.504 Base-Backbone interact. energy: -1.494 local terms energy: -390.294393 where: bonds (distance) C4'-P energy: -84.395 bonds (distance) P-C4' energy: -87.378 flat angles C4'-P-C4' energy: -80.202 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -93.159 Dist. restrs. and SS energy: 4.650 (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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1273.507333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.507333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.171511 (E_RNA) where: Base-Base interactions energy: -899.093 where: short stacking energy: -371.155 Base-Backbone interact. energy: -3.197 local terms energy: -371.881768 where: bonds (distance) C4'-P energy: -63.095 bonds (distance) P-C4' energy: -70.742 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -99.618 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: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1261.044162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.044162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.466503 (E_RNA) where: Base-Base interactions energy: -889.328 where: short stacking energy: -386.955 Base-Backbone interact. energy: -1.910 local terms energy: -370.229045 where: bonds (distance) C4'-P energy: -67.554 bonds (distance) P-C4' energy: -70.463 flat angles C4'-P-C4' energy: -80.808 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -103.381 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: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1155.978374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.978374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.452558 (E_RNA) where: Base-Base interactions energy: -814.791 where: short stacking energy: -331.601 Base-Backbone interact. energy: 0.606 local terms energy: -345.268266 where: bonds (distance) C4'-P energy: -70.124 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -68.794 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -88.693 Dist. restrs. and SS energy: 3.474 (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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1198.400773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.400773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.491659 (E_RNA) where: Base-Base interactions energy: -838.677 where: short stacking energy: -381.192 Base-Backbone interact. energy: 1.260 local terms energy: -364.074307 where: bonds (distance) C4'-P energy: -69.967 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -99.836 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1110.102551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.102551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.341456 (E_RNA) where: Base-Base interactions energy: -787.411 where: short stacking energy: -339.646 Base-Backbone interact. energy: 3.616 local terms energy: -335.545763 where: bonds (distance) C4'-P energy: -63.978 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -94.506 Dist. restrs. and SS energy: 9.239 (S_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: 12 Temperature: 1.200000 Total energy: -1105.071178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.071178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.604254 (E_RNA) where: Base-Base interactions energy: -777.766 where: short stacking energy: -330.411 Base-Backbone interact. energy: 1.222 local terms energy: -329.059966 where: bonds (distance) C4'-P energy: -66.429 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -89.075 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: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1034.636627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.636627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.956833 (E_RNA) where: Base-Base interactions energy: -744.386 where: short stacking energy: -297.425 Base-Backbone interact. energy: -3.459 local terms energy: -290.112283 where: bonds (distance) C4'-P energy: -64.477 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: 3.320 (S_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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -898.290341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.290341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.014548 (E_RNA) where: Base-Base interactions energy: -624.494 where: short stacking energy: -261.809 Base-Backbone interact. energy: -0.968 local terms energy: -279.553311 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1352.473732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.473732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.304574 (E_RNA) where: Base-Base interactions energy: -947.177 where: short stacking energy: -388.292 Base-Backbone interact. energy: -0.705 local terms energy: -408.422677 where: bonds (distance) C4'-P energy: -77.205 bonds (distance) P-C4' energy: -85.398 flat angles C4'-P-C4' energy: -95.841 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -95.040 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1295.982034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.982034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.697316 (E_RNA) where: Base-Base interactions energy: -900.421 where: short stacking energy: -395.329 Base-Backbone interact. energy: -2.451 local terms energy: -393.825895 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -77.228 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -108.275 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: 13 Temperature: 1.000000 Total energy: -1284.752683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.752683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.980561 (E_RNA) where: Base-Base interactions energy: -916.705 where: short stacking energy: -380.426 Base-Backbone interact. energy: -1.221 local terms energy: -367.055406 where: bonds (distance) C4'-P energy: -69.944 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -95.795 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1234.018564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.018564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.915372 (E_RNA) where: Base-Base interactions energy: -846.819 where: short stacking energy: -386.820 Base-Backbone interact. energy: -0.901 local terms energy: -390.195838 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -77.662 flat angles C4'-P-C4' energy: -82.352 flat angles P-C4'-P energy: -55.546 tors. eta vs tors. theta energy: -108.157 Dist. restrs. and SS energy: 3.897 (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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1126.905741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.905741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.577152 (E_RNA) where: Base-Base interactions energy: -780.653 where: short stacking energy: -319.346 Base-Backbone interact. energy: -2.222 local terms energy: -345.702818 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -79.897 flat angles C4'-P-C4' energy: -83.026 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: 1.671 (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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1147.651316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.651316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.309117 (E_RNA) where: Base-Base interactions energy: -791.155 where: short stacking energy: -341.452 Base-Backbone interact. energy: -0.992 local terms energy: -356.162113 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -78.212 flat angles P-C4'-P energy: -51.344 tors. eta vs tors. theta energy: -96.732 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: 13 Temperature: 1.200000 Total energy: -1067.852646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.852646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.775698 (E_RNA) where: Base-Base interactions energy: -750.833 where: short stacking energy: -310.767 Base-Backbone interact. energy: -0.198 local terms energy: -328.745120 where: bonds (distance) C4'-P energy: -64.220 bonds (distance) P-C4' energy: -62.375 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -94.867 Dist. restrs. and SS energy: 11.923 (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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1044.681360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.681360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.230394 (E_RNA) where: Base-Base interactions energy: -751.532 where: short stacking energy: -315.718 Base-Backbone interact. energy: 2.506 local terms energy: -296.204484 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -69.083 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -77.729 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: 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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -888.599074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.599074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.570205 (E_RNA) where: Base-Base interactions energy: -636.213 where: short stacking energy: -243.504 Base-Backbone interact. energy: -1.892 local terms energy: -262.464763 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 11.971 (S_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: 14 Temperature: 0.900000 Total energy: -1366.056417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.056417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.893693 (E_RNA) where: Base-Base interactions energy: -956.820 where: short stacking energy: -377.376 Base-Backbone interact. energy: -2.183 local terms energy: -408.890762 where: bonds (distance) C4'-P energy: -88.840 bonds (distance) P-C4' energy: -74.472 flat angles C4'-P-C4' energy: -94.030 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -101.689 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1331.782607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.782607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.205158 (E_RNA) where: Base-Base interactions energy: -937.079 where: short stacking energy: -405.445 Base-Backbone interact. energy: -1.170 local terms energy: -393.955836 where: bonds (distance) C4'-P energy: -76.094 bonds (distance) P-C4' energy: -69.543 flat angles C4'-P-C4' energy: -91.295 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -108.699 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: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1280.785705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.785705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.447919 (E_RNA) where: Base-Base interactions energy: -894.639 where: short stacking energy: -381.314 Base-Backbone interact. energy: -0.954 local terms energy: -385.855426 where: bonds (distance) C4'-P energy: -74.051 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -75.907 flat angles P-C4'-P energy: -58.453 tors. eta vs tors. theta energy: -101.986 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1256.587775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.587775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.759743 (E_RNA) where: Base-Base interactions energy: -895.143 where: short stacking energy: -382.990 Base-Backbone interact. energy: -0.602 local terms energy: -362.014282 where: bonds (distance) C4'-P energy: -65.101 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -102.297 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1231.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.194233 (E_RNA) where: Base-Base interactions energy: -860.795 where: short stacking energy: -376.271 Base-Backbone interact. energy: -0.484 local terms energy: -370.915116 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -76.970 flat angles C4'-P-C4' energy: -74.316 flat angles P-C4'-P energy: -61.697 tors. eta vs tors. theta energy: -102.471 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1113.102814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.102814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.879382 (E_RNA) where: Base-Base interactions energy: -776.804 where: short stacking energy: -325.988 Base-Backbone interact. energy: -1.442 local terms energy: -337.633699 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -67.058 flat angles C4'-P-C4' energy: -78.024 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -86.548 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1098.397859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.397859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.311978 (E_RNA) where: Base-Base interactions energy: -760.826 where: short stacking energy: -337.840 Base-Backbone interact. energy: -1.922 local terms energy: -344.563807 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -78.179 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -102.383 Dist. restrs. and SS energy: 8.914 (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: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1083.290829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.290829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.123654 (E_RNA) where: Base-Base interactions energy: -769.612 where: short stacking energy: -315.568 Base-Backbone interact. energy: -1.387 local terms energy: -318.124707 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -81.233 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -77.925 Dist. restrs. and SS energy: 5.833 (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: 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: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -889.694600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.694600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.545596 (E_RNA) where: Base-Base interactions energy: -611.554 where: short stacking energy: -250.875 Base-Backbone interact. energy: 0.469 local terms energy: -283.460003 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -50.086 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: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1361.308551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.308551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.986319 (E_RNA) where: Base-Base interactions energy: -969.038 where: short stacking energy: -404.335 Base-Backbone interact. energy: -1.168 local terms energy: -392.780627 where: bonds (distance) C4'-P energy: -73.295 bonds (distance) P-C4' energy: -81.003 flat angles C4'-P-C4' energy: -80.461 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -102.848 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1350.350499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.350499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.161779 (E_RNA) where: Base-Base interactions energy: -946.745 where: short stacking energy: -398.208 Base-Backbone interact. energy: -1.123 local terms energy: -403.293418 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -92.417 flat angles P-C4'-P energy: -60.648 tors. eta vs tors. theta energy: -110.082 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: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1302.074071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.074071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.811297 (E_RNA) where: Base-Base interactions energy: -916.190 where: short stacking energy: -399.209 Base-Backbone interact. energy: -0.467 local terms energy: -386.154673 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -76.492 flat angles P-C4'-P energy: -61.869 tors. eta vs tors. theta energy: -110.034 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: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1264.878817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.878817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.790490 (E_RNA) where: Base-Base interactions energy: -877.750 where: short stacking energy: -388.307 Base-Backbone interact. energy: -0.868 local terms energy: -389.172148 where: bonds (distance) C4'-P energy: -72.798 bonds (distance) P-C4' energy: -72.731 flat angles C4'-P-C4' energy: -76.431 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -112.273 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1251.503800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.503800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.427932 (E_RNA) where: Base-Base interactions energy: -878.917 where: short stacking energy: -373.034 Base-Backbone interact. energy: 1.113 local terms energy: -374.624058 where: bonds (distance) C4'-P energy: -68.200 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -83.225 flat angles P-C4'-P energy: -53.951 tors. eta vs tors. theta energy: -103.293 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1144.632593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.632593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.577301 (E_RNA) where: Base-Base interactions energy: -800.245 where: short stacking energy: -336.764 Base-Backbone interact. energy: -0.661 local terms energy: -345.671642 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -75.690 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -92.929 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1096.548958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.548958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.640082 (E_RNA) where: Base-Base interactions energy: -778.528 where: short stacking energy: -345.083 Base-Backbone interact. energy: -2.307 local terms energy: -328.805354 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -96.195 Dist. restrs. and SS energy: 13.091 (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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1063.333461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.333461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.196156 (E_RNA) where: Base-Base interactions energy: -750.138 where: short stacking energy: -299.431 Base-Backbone interact. energy: 1.503 local terms energy: -316.561398 where: bonds (distance) C4'-P energy: -69.014 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -71.637 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -75.623 Dist. restrs. and SS energy: 1.863 (S_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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -928.920609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.920609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.375652 (E_RNA) where: Base-Base interactions energy: -649.273 where: short stacking energy: -255.230 Base-Backbone interact. energy: 1.179 local terms energy: -282.282302 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 1.455 (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: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1381.976160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.976160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.325379 (E_RNA) where: Base-Base interactions energy: -987.948 where: short stacking energy: -401.109 Base-Backbone interact. energy: -3.631 local terms energy: -391.747021 where: bonds (distance) C4'-P energy: -74.929 bonds (distance) P-C4' energy: -77.935 flat angles C4'-P-C4' energy: -85.610 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -101.415 Dist. restrs. and SS energy: 1.349 (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: 16 Temperature: 0.950000 Total energy: -1357.415659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.415659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.057099 (E_RNA) where: Base-Base interactions energy: -957.487 where: short stacking energy: -404.537 Base-Backbone interact. energy: -0.038 local terms energy: -400.531749 where: bonds (distance) C4'-P energy: -78.204 bonds (distance) P-C4' energy: -75.572 flat angles C4'-P-C4' energy: -78.152 flat angles P-C4'-P energy: -56.595 tors. eta vs tors. theta energy: -112.008 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: 16 Temperature: 1.000000 Total energy: -1323.087732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.087732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.317140 (E_RNA) where: Base-Base interactions energy: -919.541 where: short stacking energy: -395.933 Base-Backbone interact. energy: 0.210 local terms energy: -403.986754 where: bonds (distance) C4'-P energy: -76.948 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -86.791 flat angles P-C4'-P energy: -50.851 tors. eta vs tors. theta energy: -109.919 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: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1257.941385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.941385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.694319 (E_RNA) where: Base-Base interactions energy: -878.036 where: short stacking energy: -370.943 Base-Backbone interact. energy: -1.596 local terms energy: -380.062854 where: bonds (distance) C4'-P energy: -69.598 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -111.630 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. 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: -1194.878918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.878918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.801648 (E_RNA) where: Base-Base interactions energy: -851.179 where: short stacking energy: -351.288 Base-Backbone interact. energy: -1.355 local terms energy: -343.267510 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -73.133 flat angles C4'-P-C4' energy: -78.397 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -94.357 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: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1109.581677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.581677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.419053 (E_RNA) where: Base-Base interactions energy: -775.757 where: short stacking energy: -298.417 Base-Backbone interact. energy: -1.150 local terms energy: -333.512200 where: bonds (distance) C4'-P energy: -62.463 bonds (distance) P-C4' energy: -72.409 flat angles C4'-P-C4' energy: -72.751 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -77.462 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: 16 Temperature: 1.200000 Total energy: -1069.858409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.858409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.457359 (E_RNA) where: Base-Base interactions energy: -746.848 where: short stacking energy: -316.077 Base-Backbone interact. energy: -2.001 local terms energy: -324.607854 where: bonds (distance) C4'-P energy: -68.461 bonds (distance) P-C4' energy: -72.132 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -76.075 Dist. restrs. and SS energy: 3.599 (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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1055.882865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.882865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.746118 (E_RNA) where: Base-Base interactions energy: -743.420 where: short stacking energy: -304.492 Base-Backbone interact. energy: -0.483 local terms energy: -312.842673 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -70.770 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: 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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -942.956444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.956444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.376314 (E_RNA) where: Base-Base interactions energy: -654.376 where: short stacking energy: -270.431 Base-Backbone interact. energy: -0.420 local terms energy: -291.580682 where: bonds (distance) C4'-P energy: -63.744 bonds (distance) P-C4' energy: -77.438 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: 3.420 (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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1354.568937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.568937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.961502 (E_RNA) where: Base-Base interactions energy: -966.601 where: short stacking energy: -387.511 Base-Backbone interact. energy: -0.186 local terms energy: -389.174897 where: bonds (distance) C4'-P energy: -77.733 bonds (distance) P-C4' energy: -74.283 flat angles C4'-P-C4' energy: -85.136 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -98.158 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1353.403781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.403781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.913326 (E_RNA) where: Base-Base interactions energy: -940.232 where: short stacking energy: -399.604 Base-Backbone interact. energy: -0.321 local terms energy: -413.360561 where: bonds (distance) C4'-P energy: -77.312 bonds (distance) P-C4' energy: -84.224 flat angles C4'-P-C4' energy: -79.164 flat angles P-C4'-P energy: -63.374 tors. eta vs tors. theta energy: -109.286 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: 17 Temperature: 1.000000 Total energy: -1359.358073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.358073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.818484 (E_RNA) where: Base-Base interactions energy: -947.417 where: short stacking energy: -388.299 Base-Backbone interact. energy: -0.983 local terms energy: -411.418079 where: bonds (distance) C4'-P energy: -77.135 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -87.920 flat angles P-C4'-P energy: -59.614 tors. eta vs tors. theta energy: -115.004 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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1262.030833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.030833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.503542 (E_RNA) where: Base-Base interactions energy: -888.190 where: short stacking energy: -382.769 Base-Backbone interact. energy: -1.095 local terms energy: -373.218523 where: bonds (distance) C4'-P energy: -74.341 bonds (distance) P-C4' energy: -62.688 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -111.582 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: 17 Temperature: 1.100000 Total energy: -1221.354900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.354900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.218119 (E_RNA) where: Base-Base interactions energy: -864.081 where: short stacking energy: -353.479 Base-Backbone interact. energy: -1.361 local terms energy: -358.776457 where: bonds (distance) C4'-P energy: -66.597 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -81.801 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -101.082 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1112.044574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.044574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.793908 (E_RNA) where: Base-Base interactions energy: -766.704 where: short stacking energy: -312.129 Base-Backbone interact. energy: -0.719 local terms energy: -345.370526 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -73.515 flat angles P-C4'-P energy: -58.789 tors. eta vs tors. theta energy: -81.078 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: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1161.393362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.393362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.723927 (E_RNA) where: Base-Base interactions energy: -806.343 where: short stacking energy: -340.713 Base-Backbone interact. energy: -2.618 local terms energy: -354.763440 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -86.109 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -103.449 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1088.932180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.932180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.369574 (E_RNA) where: Base-Base interactions energy: -770.327 where: short stacking energy: -307.680 Base-Backbone interact. energy: -1.423 local terms energy: -319.619301 where: bonds (distance) C4'-P energy: -62.940 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -71.270 flat angles P-C4'-P energy: -46.296 tors. eta vs tors. theta energy: -71.724 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: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -979.901560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.901560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.352835 (E_RNA) where: Base-Base interactions energy: -687.546 where: short stacking energy: -296.270 Base-Backbone interact. energy: -1.391 local terms energy: -295.415294 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -83.904 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: 4.451 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -922.905408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.905408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.985494 (E_RNA) where: Base-Base interactions energy: -634.478 where: short stacking energy: -264.428 Base-Backbone interact. energy: -1.070 local terms energy: -293.437817 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -77.997 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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1362.718684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.718684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.118931 (E_RNA) where: Base-Base interactions energy: -950.824 where: short stacking energy: -406.315 Base-Backbone interact. energy: -0.287 local terms energy: -412.007728 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -80.208 flat angles C4'-P-C4' energy: -84.728 flat angles P-C4'-P energy: -56.540 tors. eta vs tors. theta energy: -117.833 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1334.829150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.829150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.546872 (E_RNA) where: Base-Base interactions energy: -958.283 where: short stacking energy: -401.105 Base-Backbone interact. energy: -1.830 local terms energy: -376.433387 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -83.403 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -98.232 Dist. restrs. and SS energy: 1.718 (S_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: 18 Temperature: 1.000000 Total energy: -1320.808358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.808358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.457080 (E_RNA) where: Base-Base interactions energy: -930.887 where: short stacking energy: -384.899 Base-Backbone interact. energy: 1.745 local terms energy: -392.314680 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -90.123 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -113.769 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: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1336.576370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.576370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.046418 (E_RNA) where: Base-Base interactions energy: -936.390 where: short stacking energy: -391.331 Base-Backbone interact. energy: -2.100 local terms energy: -398.557183 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -75.714 flat angles C4'-P-C4' energy: -86.944 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -115.251 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: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1220.723676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.723676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.071254 (E_RNA) where: Base-Base interactions energy: -848.232 where: short stacking energy: -368.194 Base-Backbone interact. energy: -0.550 local terms energy: -375.289268 where: bonds (distance) C4'-P energy: -71.458 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -103.655 Dist. restrs. and SS energy: 3.348 (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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1105.148464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.148464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.704745 (E_RNA) where: Base-Base interactions energy: -774.095 where: short stacking energy: -320.571 Base-Backbone interact. energy: -0.574 local terms energy: -331.035794 where: bonds (distance) C4'-P energy: -69.300 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -75.951 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1178.586591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.586591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.864588 (E_RNA) where: Base-Base interactions energy: -838.873 where: short stacking energy: -337.401 Base-Backbone interact. energy: -1.238 local terms energy: -340.753601 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -89.093 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1067.604554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.604554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.880020 (E_RNA) where: Base-Base interactions energy: -754.382 where: short stacking energy: -330.119 Base-Backbone interact. energy: 0.387 local terms energy: -314.885451 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -46.384 tors. eta vs tors. theta energy: -82.702 Dist. restrs. and SS energy: 1.275 (S_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: 18 Temperature: 1.300000 Total energy: -959.999044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.999044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.682455 (E_RNA) where: Base-Base interactions energy: -662.991 where: short stacking energy: -272.315 Base-Backbone interact. energy: 4.510 local terms energy: -304.201692 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -67.438 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: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -945.780932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.780932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.128945 (E_RNA) where: Base-Base interactions energy: -638.908 where: short stacking energy: -268.676 Base-Backbone interact. energy: 5.152 local terms energy: -315.373030 where: bonds (distance) C4'-P energy: -72.692 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1391.012008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.012008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.327608 (E_RNA) where: Base-Base interactions energy: -960.958 where: short stacking energy: -402.043 Base-Backbone interact. energy: -2.021 local terms energy: -428.347967 where: bonds (distance) C4'-P energy: -90.659 bonds (distance) P-C4' energy: -82.448 flat angles C4'-P-C4' energy: -86.746 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -113.430 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1337.307783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.307783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.315406 (E_RNA) where: Base-Base interactions energy: -948.449 where: short stacking energy: -404.554 Base-Backbone interact. energy: 1.515 local terms energy: -392.381201 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -79.558 flat angles C4'-P-C4' energy: -82.668 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: -99.930 Dist. restrs. and SS energy: 2.008 (S_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: 19 Temperature: 1.000000 Total energy: -1356.528017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.528017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.362769 (E_RNA) where: Base-Base interactions energy: -947.997 where: short stacking energy: -404.802 Base-Backbone interact. energy: -1.947 local terms energy: -407.418598 where: bonds (distance) C4'-P energy: -73.638 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -59.758 tors. eta vs tors. theta energy: -123.356 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: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1313.202173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.202173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.499131 (E_RNA) where: Base-Base interactions energy: -926.157 where: short stacking energy: -405.468 Base-Backbone interact. energy: -0.863 local terms energy: -386.478996 where: bonds (distance) C4'-P energy: -71.070 bonds (distance) P-C4' energy: -73.114 flat angles C4'-P-C4' energy: -81.949 flat angles P-C4'-P energy: -54.710 tors. eta vs tors. theta energy: -105.635 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1252.632057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.632057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.796282 (E_RNA) where: Base-Base interactions energy: -863.566 where: short stacking energy: -380.427 Base-Backbone interact. energy: 0.627 local terms energy: -394.857361 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -76.125 flat angles C4'-P-C4' energy: -84.919 flat angles P-C4'-P energy: -56.693 tors. eta vs tors. theta energy: -108.272 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1203.867981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.867981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.308063 (E_RNA) where: Base-Base interactions energy: -861.719 where: short stacking energy: -367.044 Base-Backbone interact. energy: 5.954 local terms energy: -349.542872 where: bonds (distance) C4'-P energy: -57.783 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -65.334 flat angles P-C4'-P energy: -62.983 tors. eta vs tors. theta energy: -101.589 Dist. restrs. and SS energy: 1.440 (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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1082.926171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.926171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.294065 (E_RNA) where: Base-Base interactions energy: -756.848 where: short stacking energy: -288.139 Base-Backbone interact. energy: -1.021 local terms energy: -326.424782 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -75.473 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1092.679851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.679851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.113147 (E_RNA) where: Base-Base interactions energy: -756.850 where: short stacking energy: -305.008 Base-Backbone interact. energy: -1.886 local terms energy: -335.377162 where: bonds (distance) C4'-P energy: -62.595 bonds (distance) P-C4' energy: -62.586 flat angles C4'-P-C4' energy: -75.822 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -81.316 Dist. restrs. and SS energy: 1.433 (S_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: 19 Temperature: 1.300000 Total energy: -998.258074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.258074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.772911 (E_RNA) where: Base-Base interactions energy: -703.241 where: short stacking energy: -291.757 Base-Backbone interact. energy: -1.157 local terms energy: -295.374765 where: bonds (distance) C4'-P energy: -61.622 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -68.036 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: 1.515 (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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -971.713387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.713387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.801909 (E_RNA) where: Base-Base interactions energy: -696.773 where: short stacking energy: -290.832 Base-Backbone interact. energy: -1.584 local terms energy: -280.444358 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: 7.089 (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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1380.185164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.185164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.029849 (E_RNA) where: Base-Base interactions energy: -967.486 where: short stacking energy: -412.951 Base-Backbone interact. energy: -0.670 local terms energy: -413.873427 where: bonds (distance) C4'-P energy: -78.936 bonds (distance) P-C4' energy: -83.731 flat angles C4'-P-C4' energy: -84.823 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -111.229 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1376.959097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.959097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.440862 (E_RNA) where: Base-Base interactions energy: -960.428 where: short stacking energy: -403.759 Base-Backbone interact. energy: -0.570 local terms energy: -416.442971 where: bonds (distance) C4'-P energy: -68.133 bonds (distance) P-C4' energy: -79.898 flat angles C4'-P-C4' energy: -88.469 flat angles P-C4'-P energy: -65.131 tors. eta vs tors. theta energy: -114.812 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: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1356.887643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.887643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.424256 (E_RNA) where: Base-Base interactions energy: -954.518 where: short stacking energy: -407.636 Base-Backbone interact. energy: -1.623 local terms energy: -401.283081 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -92.390 flat angles P-C4'-P energy: -61.665 tors. eta vs tors. theta energy: -112.213 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: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1313.969627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.969627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.640623 (E_RNA) where: Base-Base interactions energy: -931.841 where: short stacking energy: -399.208 Base-Backbone interact. energy: -2.799 local terms energy: -379.999819 where: bonds (distance) C4'-P energy: -69.007 bonds (distance) P-C4' energy: -74.347 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -112.635 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1265.599356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.599356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.754207 (E_RNA) where: Base-Base interactions energy: -890.787 where: short stacking energy: -381.835 Base-Backbone interact. energy: 0.753 local terms energy: -378.719846 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -80.009 flat angles P-C4'-P energy: -47.239 tors. eta vs tors. theta energy: -114.347 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1181.927950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.927950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.211495 (E_RNA) where: Base-Base interactions energy: -847.455 where: short stacking energy: -335.276 Base-Backbone interact. energy: -1.680 local terms energy: -335.075895 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -93.642 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1175.909286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.909286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.402436 (E_RNA) where: Base-Base interactions energy: -837.252 where: short stacking energy: -349.162 Base-Backbone interact. energy: -0.799 local terms energy: -339.352080 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -74.228 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -89.435 Dist. restrs. and SS energy: 1.493 (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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1038.420741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.420741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.275069 (E_RNA) where: Base-Base interactions energy: -723.742 where: short stacking energy: -312.922 Base-Backbone interact. energy: 2.117 local terms energy: -317.650157 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -63.231 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -86.985 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -999.338065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.338065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.443933 (E_RNA) where: Base-Base interactions energy: -687.583 where: short stacking energy: -291.531 Base-Backbone interact. energy: -1.819 local terms energy: -314.042424 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -83.039 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -971.543867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.543867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.082031 (E_RNA) where: Base-Base interactions energy: -706.977 where: short stacking energy: -275.067 Base-Backbone interact. energy: -2.350 local terms energy: -262.755290 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -65.052 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: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1363.258326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.258326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.279843 (E_RNA) where: Base-Base interactions energy: -974.085 where: short stacking energy: -410.195 Base-Backbone interact. energy: -1.378 local terms energy: -388.817204 where: bonds (distance) C4'-P energy: -77.388 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -81.528 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -103.157 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: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1411.370675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.370675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.262267 (E_RNA) where: Base-Base interactions energy: -981.189 where: short stacking energy: -435.917 Base-Backbone interact. energy: -0.703 local terms energy: -430.370147 where: bonds (distance) C4'-P energy: -71.926 bonds (distance) P-C4' energy: -82.080 flat angles C4'-P-C4' energy: -89.189 flat angles P-C4'-P energy: -61.924 tors. eta vs tors. theta energy: -125.251 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1338.577112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.577112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.140060 (E_RNA) where: Base-Base interactions energy: -927.594 where: short stacking energy: -400.430 Base-Backbone interact. energy: -1.582 local terms energy: -409.964761 where: bonds (distance) C4'-P energy: -73.124 bonds (distance) P-C4' energy: -75.138 flat angles C4'-P-C4' energy: -88.213 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -117.176 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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1303.280369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.280369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.864894 (E_RNA) where: Base-Base interactions energy: -914.929 where: short stacking energy: -409.286 Base-Backbone interact. energy: -0.651 local terms energy: -388.284188 where: bonds (distance) C4'-P energy: -72.051 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -57.956 tors. eta vs tors. theta energy: -114.427 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1256.498724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.498724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.149515 (E_RNA) where: Base-Base interactions energy: -873.915 where: short stacking energy: -371.672 Base-Backbone interact. energy: -1.234 local terms energy: -386.000722 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -66.933 flat angles C4'-P-C4' energy: -84.214 flat angles P-C4'-P energy: -56.696 tors. eta vs tors. theta energy: -119.525 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1175.853970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.853970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.797693 (E_RNA) where: Base-Base interactions energy: -811.982 where: short stacking energy: -340.474 Base-Backbone interact. energy: -1.768 local terms energy: -364.048174 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -104.194 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: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1103.629374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.629374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.218473 (E_RNA) where: Base-Base interactions energy: -769.326 where: short stacking energy: -329.707 Base-Backbone interact. energy: 3.074 local terms energy: -337.965968 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -83.991 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -87.064 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1024.986756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.986756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.222862 (E_RNA) where: Base-Base interactions energy: -714.661 where: short stacking energy: -288.860 Base-Backbone interact. energy: -0.696 local terms energy: -310.865345 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -64.931 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: 1.236 (S_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: 21 Temperature: 1.300000 Total energy: -964.543757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.543757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.849648 (E_RNA) where: Base-Base interactions energy: -663.733 where: short stacking energy: -274.215 Base-Backbone interact. energy: -2.957 local terms energy: -300.159423 where: bonds (distance) C4'-P energy: -61.506 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -76.449 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -979.543911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.543911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.098598 (E_RNA) where: Base-Base interactions energy: -694.732 where: short stacking energy: -283.589 Base-Backbone interact. energy: 0.220 local terms energy: -287.586525 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -65.203 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 2.555 (S_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: 22 Temperature: 0.900000 Total energy: -1409.195276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.195276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.890673 (E_RNA) where: Base-Base interactions energy: -961.288 where: short stacking energy: -429.751 Base-Backbone interact. energy: -0.760 local terms energy: -447.843252 where: bonds (distance) C4'-P energy: -83.432 bonds (distance) P-C4' energy: -82.089 flat angles C4'-P-C4' energy: -86.663 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -131.422 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1343.321750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.321750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.135428 (E_RNA) where: Base-Base interactions energy: -968.907 where: short stacking energy: -399.816 Base-Backbone interact. energy: -2.231 local terms energy: -373.997507 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -70.880 flat angles C4'-P-C4' energy: -82.227 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -99.933 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: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1334.344037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.344037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.616481 (E_RNA) where: Base-Base interactions energy: -929.097 where: short stacking energy: -393.359 Base-Backbone interact. energy: -0.229 local terms energy: -405.290499 where: bonds (distance) C4'-P energy: -73.756 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -88.369 flat angles P-C4'-P energy: -60.064 tors. eta vs tors. theta energy: -105.939 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: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1296.969913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.969913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.236445 (E_RNA) where: Base-Base interactions energy: -920.212 where: short stacking energy: -366.815 Base-Backbone interact. energy: -1.921 local terms energy: -375.103640 where: bonds (distance) C4'-P energy: -69.785 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -79.744 flat angles P-C4'-P energy: -52.647 tors. eta vs tors. theta energy: -100.085 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1267.541054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.541054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.369140 (E_RNA) where: Base-Base interactions energy: -891.017 where: short stacking energy: -385.331 Base-Backbone interact. energy: -1.434 local terms energy: -381.918844 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -70.871 flat angles C4'-P-C4' energy: -83.049 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -121.592 Dist. restrs. and SS energy: 6.828 (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: 22 Temperature: 1.150000 Total energy: -1219.373573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.373573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.151692 (E_RNA) where: Base-Base interactions energy: -859.469 where: short stacking energy: -349.851 Base-Backbone interact. energy: -0.063 local terms energy: -361.619349 where: bonds (distance) C4'-P energy: -75.534 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -88.448 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1122.468684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.468684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.049005 (E_RNA) where: Base-Base interactions energy: -777.023 where: short stacking energy: -335.585 Base-Backbone interact. energy: -0.035 local terms energy: -345.991002 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -74.329 flat angles C4'-P-C4' energy: -81.258 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -85.286 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: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1010.546657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.546657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.809588 (E_RNA) where: Base-Base interactions energy: -703.639 where: short stacking energy: -284.688 Base-Backbone interact. energy: -1.245 local terms energy: -307.925200 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -79.806 flat angles P-C4'-P energy: -60.367 tors. eta vs tors. theta energy: -67.817 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: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1052.275621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.275621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.785923 (E_RNA) where: Base-Base interactions energy: -731.120 where: short stacking energy: -317.996 Base-Backbone interact. energy: -0.667 local terms energy: -325.999314 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -69.190 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -96.338 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: 22 Temperature: 1.350000 Total energy: -894.858321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.858321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.286429 (E_RNA) where: Base-Base interactions energy: -637.321 where: short stacking energy: -264.431 Base-Backbone interact. energy: 1.753 local terms energy: -265.718622 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 6.428 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1401.405734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.405734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.912768 (E_RNA) where: Base-Base interactions energy: -973.246 where: short stacking energy: -425.743 Base-Backbone interact. energy: -1.285 local terms energy: -427.381389 where: bonds (distance) C4'-P energy: -83.147 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -83.291 flat angles P-C4'-P energy: -57.731 tors. eta vs tors. theta energy: -124.248 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: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1390.018398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.018398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.457405 (E_RNA) where: Base-Base interactions energy: -968.932 where: short stacking energy: -431.251 Base-Backbone interact. energy: -2.973 local terms energy: -418.552806 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -76.700 flat angles C4'-P-C4' energy: -89.817 flat angles P-C4'-P energy: -59.917 tors. eta vs tors. theta energy: -125.322 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1305.988736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.988736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.585619 (E_RNA) where: Base-Base interactions energy: -937.505 where: short stacking energy: -382.515 Base-Backbone interact. energy: 0.519 local terms energy: -370.599314 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -78.044 flat angles P-C4'-P energy: -52.068 tors. eta vs tors. theta energy: -99.202 Dist. restrs. and SS energy: 1.597 (S_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: -1288.513132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.513132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.153967 (E_RNA) where: Base-Base interactions energy: -917.939 where: short stacking energy: -360.256 Base-Backbone interact. energy: -1.268 local terms energy: -369.946691 where: bonds (distance) C4'-P energy: -72.985 bonds (distance) P-C4' energy: -69.618 flat angles C4'-P-C4' energy: -81.597 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -97.317 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1295.174108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.174108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.748474 (E_RNA) where: Base-Base interactions energy: -890.656 where: short stacking energy: -390.807 Base-Backbone interact. energy: -0.875 local terms energy: -408.217210 where: bonds (distance) C4'-P energy: -75.169 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -82.295 flat angles P-C4'-P energy: -60.660 tors. eta vs tors. theta energy: -116.556 Dist. restrs. and SS energy: 4.574 (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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1233.874916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.874916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.862636 (E_RNA) where: Base-Base interactions energy: -889.769 where: short stacking energy: -370.731 Base-Backbone interact. energy: -1.195 local terms energy: -346.898348 where: bonds (distance) C4'-P energy: -65.776 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -76.323 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -93.533 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1135.447467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.447467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.329576 (E_RNA) where: Base-Base interactions energy: -808.979 where: short stacking energy: -336.913 Base-Backbone interact. energy: -1.556 local terms energy: -325.794392 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -68.823 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -83.175 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: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1058.411771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.411771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.379209 (E_RNA) where: Base-Base interactions energy: -757.445 where: short stacking energy: -312.641 Base-Backbone interact. energy: -0.661 local terms energy: -301.273302 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -73.154 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -74.431 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1014.309180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.309180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.890560 (E_RNA) where: Base-Base interactions energy: -711.643 where: short stacking energy: -295.801 Base-Backbone interact. energy: -0.279 local terms energy: -307.968973 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -80.015 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -71.216 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: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -882.271796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.271796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.984844 (E_RNA) where: Base-Base interactions energy: -610.547 where: short stacking energy: -244.298 Base-Backbone interact. energy: -2.164 local terms energy: -274.273645 where: bonds (distance) C4'-P energy: -56.462 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: 4.713 (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: 24 Temperature: 0.900000 Total energy: -1428.403968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.403968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.027429 (E_RNA) where: Base-Base interactions energy: -984.298 where: short stacking energy: -437.313 Base-Backbone interact. energy: -1.253 local terms energy: -443.476012 where: bonds (distance) C4'-P energy: -82.739 bonds (distance) P-C4' energy: -73.794 flat angles C4'-P-C4' energy: -92.674 flat angles P-C4'-P energy: -64.774 tors. eta vs tors. theta energy: -129.495 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1402.659345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.659345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.271046 (E_RNA) where: Base-Base interactions energy: -977.618 where: short stacking energy: -425.769 Base-Backbone interact. energy: -0.646 local terms energy: -425.007443 where: bonds (distance) C4'-P energy: -76.543 bonds (distance) P-C4' energy: -78.892 flat angles C4'-P-C4' energy: -86.018 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -124.911 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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1300.953038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.953038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.756550 (E_RNA) where: Base-Base interactions energy: -927.897 where: short stacking energy: -381.386 Base-Backbone interact. energy: -1.552 local terms energy: -372.307851 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -105.385 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: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1281.755689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.755689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.248704 (E_RNA) where: Base-Base interactions energy: -917.029 where: short stacking energy: -377.390 Base-Backbone interact. energy: -1.601 local terms energy: -363.618928 where: bonds (distance) C4'-P energy: -70.721 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -78.035 flat angles P-C4'-P energy: -51.653 tors. eta vs tors. theta energy: -97.078 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: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1254.233651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.233651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.091429 (E_RNA) where: Base-Base interactions energy: -877.093 where: short stacking energy: -377.787 Base-Backbone interact. energy: -1.156 local terms energy: -377.841892 where: bonds (distance) C4'-P energy: -73.654 bonds (distance) P-C4' energy: -64.555 flat angles C4'-P-C4' energy: -83.261 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -110.605 Dist. restrs. and SS energy: 1.858 (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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1259.961349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.961349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.432402 (E_RNA) where: Base-Base interactions energy: -892.406 where: short stacking energy: -366.686 Base-Backbone interact. energy: -1.089 local terms energy: -369.937615 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -77.337 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -99.237 Dist. restrs. and SS energy: 3.471 (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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1121.169592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.169592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.203251 (E_RNA) where: Base-Base interactions energy: -783.381 where: short stacking energy: -331.862 Base-Backbone interact. energy: -0.510 local terms energy: -338.312076 where: bonds (distance) C4'-P energy: -63.231 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -49.259 tors. eta vs tors. theta energy: -92.550 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1050.500983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.500983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.478903 (E_RNA) where: Base-Base interactions energy: -726.743 where: short stacking energy: -283.256 Base-Backbone interact. energy: -1.665 local terms energy: -324.070745 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -65.415 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -77.993 Dist. restrs. and SS energy: 1.978 (S_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: 24 Temperature: 1.300000 Total energy: -1010.221018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.221018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.435097 (E_RNA) where: Base-Base interactions energy: -696.447 where: short stacking energy: -298.483 Base-Backbone interact. energy: -2.083 local terms energy: -313.904500 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -63.974 flat angles C4'-P-C4' energy: -75.383 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -79.621 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -902.884641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.884641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.447544 (E_RNA) where: Base-Base interactions energy: -625.749 where: short stacking energy: -251.603 Base-Backbone interact. energy: 4.708 local terms energy: -284.406910 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -71.728 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 2.563 (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: 25 Temperature: 0.900000 Total energy: -1455.182730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.182730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.514537 (E_RNA) where: Base-Base interactions energy: -1026.710 where: short stacking energy: -454.026 Base-Backbone interact. energy: 0.052 local terms energy: -428.856893 where: bonds (distance) C4'-P energy: -87.863 bonds (distance) P-C4' energy: -70.387 flat angles C4'-P-C4' energy: -82.056 flat angles P-C4'-P energy: -57.934 tors. eta vs tors. theta energy: -130.617 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1395.603289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.603289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.887889 (E_RNA) where: Base-Base interactions energy: -982.590 where: short stacking energy: -438.416 Base-Backbone interact. energy: -1.488 local terms energy: -411.810004 where: bonds (distance) C4'-P energy: -67.768 bonds (distance) P-C4' energy: -73.141 flat angles C4'-P-C4' energy: -86.707 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: -127.072 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: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1311.912225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.912225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.796344 (E_RNA) where: Base-Base interactions energy: -925.109 where: short stacking energy: -403.296 Base-Backbone interact. energy: -1.467 local terms energy: -388.220868 where: bonds (distance) C4'-P energy: -69.658 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -80.057 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -114.608 Dist. restrs. and SS energy: 2.884 (S_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: 25 Temperature: 1.050000 Total energy: -1300.769908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.769908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.021692 (E_RNA) where: Base-Base interactions energy: -917.595 where: short stacking energy: -393.576 Base-Backbone interact. energy: -1.700 local terms energy: -383.727043 where: bonds (distance) C4'-P energy: -69.912 bonds (distance) P-C4' energy: -74.511 flat angles C4'-P-C4' energy: -75.855 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -112.358 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1251.528460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.528460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.249425 (E_RNA) where: Base-Base interactions energy: -882.647 where: short stacking energy: -345.887 Base-Backbone interact. energy: -1.914 local terms energy: -367.688483 where: bonds (distance) C4'-P energy: -69.391 bonds (distance) P-C4' energy: -69.676 flat angles C4'-P-C4' energy: -80.619 flat angles P-C4'-P energy: -56.701 tors. eta vs tors. theta energy: -91.301 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1200.200866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.200866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.666088 (E_RNA) where: Base-Base interactions energy: -854.361 where: short stacking energy: -361.464 Base-Backbone interact. energy: -0.937 local terms energy: -345.367707 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -76.562 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -98.383 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1208.421987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.421987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.408105 (E_RNA) where: Base-Base interactions energy: -866.023 where: short stacking energy: -374.953 Base-Backbone interact. energy: 1.576 local terms energy: -346.961937 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -79.799 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -103.155 Dist. restrs. and SS energy: 2.986 (S_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: 25 Temperature: 1.250000 Total energy: -1039.930978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.930978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.393042 (E_RNA) where: Base-Base interactions energy: -757.123 where: short stacking energy: -302.431 Base-Backbone interact. energy: -0.806 local terms energy: -282.463492 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -75.120 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -994.665816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.665816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.591129 (E_RNA) where: Base-Base interactions energy: -700.223 where: short stacking energy: -267.994 Base-Backbone interact. energy: -5.124 local terms energy: -291.244725 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -69.521 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -904.838799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.838799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.597926 (E_RNA) where: Base-Base interactions energy: -620.765 where: short stacking energy: -248.707 Base-Backbone interact. energy: -0.473 local terms energy: -291.359569 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -68.475 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1428.510289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.510289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.337742 (E_RNA) where: Base-Base interactions energy: -991.190 where: short stacking energy: -425.744 Base-Backbone interact. energy: -2.698 local terms energy: -435.449765 where: bonds (distance) C4'-P energy: -67.357 bonds (distance) P-C4' energy: -85.717 flat angles C4'-P-C4' energy: -96.359 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -130.950 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1410.969511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.969511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.505777 (E_RNA) where: Base-Base interactions energy: -989.154 where: short stacking energy: -439.097 Base-Backbone interact. energy: -0.734 local terms energy: -421.617192 where: bonds (distance) C4'-P energy: -76.879 bonds (distance) P-C4' energy: -68.455 flat angles C4'-P-C4' energy: -86.977 flat angles P-C4'-P energy: -64.088 tors. eta vs tors. theta energy: -125.218 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: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1320.729382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.729382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.714467 (E_RNA) where: Base-Base interactions energy: -924.076 where: short stacking energy: -419.778 Base-Backbone interact. energy: -1.038 local terms energy: -399.599947 where: bonds (distance) C4'-P energy: -70.801 bonds (distance) P-C4' energy: -70.556 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -59.020 tors. eta vs tors. theta energy: -122.525 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1265.439535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.439535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.630494 (E_RNA) where: Base-Base interactions energy: -882.918 where: short stacking energy: -377.068 Base-Backbone interact. energy: -0.663 local terms energy: -388.049506 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -77.479 flat angles C4'-P-C4' energy: -84.980 flat angles P-C4'-P energy: -56.310 tors. eta vs tors. theta energy: -105.225 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1249.590339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.590339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.891246 (E_RNA) where: Base-Base interactions energy: -878.673 where: short stacking energy: -352.921 Base-Backbone interact. energy: 1.460 local terms energy: -372.677465 where: bonds (distance) C4'-P energy: -66.042 bonds (distance) P-C4' energy: -81.586 flat angles C4'-P-C4' energy: -74.865 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -95.821 Dist. restrs. and SS energy: 0.301 (S_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: 26 Temperature: 1.150000 Total energy: -1137.436695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.436695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.064335 (E_RNA) where: Base-Base interactions energy: -796.791 where: short stacking energy: -348.796 Base-Backbone interact. energy: -0.790 local terms energy: -340.483904 where: bonds (distance) C4'-P energy: -62.122 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -71.335 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -90.925 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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1179.109608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.109608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.689998 (E_RNA) where: Base-Base interactions energy: -835.537 where: short stacking energy: -348.500 Base-Backbone interact. energy: -0.890 local terms energy: -345.262440 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -105.091 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: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1003.580403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.580403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.409383 (E_RNA) where: Base-Base interactions energy: -704.083 where: short stacking energy: -281.410 Base-Backbone interact. energy: 2.431 local terms energy: -302.756939 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -57.667 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1017.083510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.083510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.333131 (E_RNA) where: Base-Base interactions energy: -696.313 where: short stacking energy: -296.649 Base-Backbone interact. energy: -1.415 local terms energy: -324.605072 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -76.054 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -891.169931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.169931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.149513 (E_RNA) where: Base-Base interactions energy: -621.504 where: short stacking energy: -246.150 Base-Backbone interact. energy: -1.009 local terms energy: -274.636789 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -70.207 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 5.980 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1451.449102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.449102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.931069 (E_RNA) where: Base-Base interactions energy: -1009.995 where: short stacking energy: -454.698 Base-Backbone interact. energy: -2.179 local terms energy: -439.757419 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -78.957 flat angles C4'-P-C4' energy: -90.442 flat angles P-C4'-P energy: -64.002 tors. eta vs tors. theta energy: -136.928 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1405.423474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.423474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.925423 (E_RNA) where: Base-Base interactions energy: -980.431 where: short stacking energy: -422.051 Base-Backbone interact. energy: -2.279 local terms energy: -423.215472 where: bonds (distance) C4'-P energy: -79.055 bonds (distance) P-C4' energy: -82.442 flat angles C4'-P-C4' energy: -76.883 flat angles P-C4'-P energy: -60.763 tors. eta vs tors. theta energy: -124.072 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1346.940209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.940209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.298402 (E_RNA) where: Base-Base interactions energy: -926.623 where: short stacking energy: -412.624 Base-Backbone interact. energy: -0.886 local terms energy: -420.789232 where: bonds (distance) C4'-P energy: -78.841 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -89.637 flat angles P-C4'-P energy: -59.283 tors. eta vs tors. theta energy: -130.250 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1262.065877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.065877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.846302 (E_RNA) where: Base-Base interactions energy: -898.406 where: short stacking energy: -388.283 Base-Backbone interact. energy: -1.365 local terms energy: -365.075403 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -84.453 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -105.698 Dist. restrs. and SS energy: 2.780 (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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1290.310258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.310258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.962766 (E_RNA) where: Base-Base interactions energy: -921.783 where: short stacking energy: -382.056 Base-Backbone interact. energy: -1.531 local terms energy: -367.649426 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -68.234 tors. eta vs tors. theta energy: -108.959 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: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1215.092667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.092667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.928692 (E_RNA) where: Base-Base interactions energy: -851.871 where: short stacking energy: -375.806 Base-Backbone interact. energy: -0.134 local terms energy: -367.923241 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -82.281 flat angles P-C4'-P energy: -53.284 tors. eta vs tors. theta energy: -109.220 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1133.561222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.561222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.207226 (E_RNA) where: Base-Base interactions energy: -794.112 where: short stacking energy: -328.627 Base-Backbone interact. energy: 2.799 local terms energy: -343.894549 where: bonds (distance) C4'-P energy: -68.545 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -55.854 tors. eta vs tors. theta energy: -92.831 Dist. restrs. and SS energy: 1.646 (S_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: 27 Temperature: 1.250000 Total energy: -1022.664076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.664076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.288309 (E_RNA) where: Base-Base interactions energy: -715.950 where: short stacking energy: -296.784 Base-Backbone interact. energy: 1.211 local terms energy: -311.548961 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1070.242292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.242292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.007339 (E_RNA) where: Base-Base interactions energy: -728.605 where: short stacking energy: -293.946 Base-Backbone interact. energy: -1.838 local terms energy: -340.564638 where: bonds (distance) C4'-P energy: -73.684 bonds (distance) P-C4' energy: -68.731 flat angles C4'-P-C4' energy: -81.215 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -77.557 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: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -968.618326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.618326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.090998 (E_RNA) where: Base-Base interactions energy: -675.612 where: short stacking energy: -282.114 Base-Backbone interact. energy: -0.265 local terms energy: -296.214354 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. 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: -1446.144539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.144539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.587420 (E_RNA) where: Base-Base interactions energy: -1004.713 where: short stacking energy: -457.087 Base-Backbone interact. energy: -1.884 local terms energy: -440.990753 where: bonds (distance) C4'-P energy: -77.092 bonds (distance) P-C4' energy: -73.301 flat angles C4'-P-C4' energy: -89.770 flat angles P-C4'-P energy: -64.983 tors. eta vs tors. theta energy: -135.846 Dist. restrs. and SS energy: 1.443 (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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1395.196205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.196205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.593242 (E_RNA) where: Base-Base interactions energy: -976.430 where: short stacking energy: -424.919 Base-Backbone interact. energy: -1.645 local terms energy: -417.518176 where: bonds (distance) C4'-P energy: -75.718 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -62.992 tors. eta vs tors. theta energy: -124.142 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: 28 Temperature: 1.000000 Total energy: -1356.169214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.169214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.375002 (E_RNA) where: Base-Base interactions energy: -941.729 where: short stacking energy: -431.467 Base-Backbone interact. energy: 0.660 local terms energy: -418.306127 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -85.219 flat angles C4'-P-C4' energy: -82.587 flat angles P-C4'-P energy: -62.938 tors. eta vs tors. theta energy: -126.108 Dist. restrs. and SS energy: 3.206 (S_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: 28 Temperature: 1.050000 Total energy: -1294.419167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.419167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.047238 (E_RNA) where: Base-Base interactions energy: -921.066 where: short stacking energy: -388.201 Base-Backbone interact. energy: -1.265 local terms energy: -374.716428 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -83.927 flat angles C4'-P-C4' energy: -74.449 flat angles P-C4'-P energy: -59.458 tors. eta vs tors. theta energy: -102.980 Dist. restrs. and SS energy: 2.628 (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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1226.552813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.552813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.059894 (E_RNA) where: Base-Base interactions energy: -838.275 where: short stacking energy: -358.978 Base-Backbone interact. energy: -2.343 local terms energy: -391.441782 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -76.233 flat angles C4'-P-C4' energy: -82.599 flat angles P-C4'-P energy: -57.831 tors. eta vs tors. theta energy: -108.351 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: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1252.534893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.534893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.246103 (E_RNA) where: Base-Base interactions energy: -872.396 where: short stacking energy: -359.207 Base-Backbone interact. energy: -0.939 local terms energy: -379.910932 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -79.946 flat angles P-C4'-P energy: -62.272 tors. eta vs tors. theta energy: -102.513 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1145.618090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.618090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.717894 (E_RNA) where: Base-Base interactions energy: -827.197 where: short stacking energy: -339.824 Base-Backbone interact. energy: 1.935 local terms energy: -321.456007 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -74.570 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -91.286 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: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1046.231404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.231404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.020219 (E_RNA) where: Base-Base interactions energy: -761.508 where: short stacking energy: -313.568 Base-Backbone interact. energy: 4.188 local terms energy: -292.700513 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -76.968 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: 3.789 (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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1041.186751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.186751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.681903 (E_RNA) where: Base-Base interactions energy: -750.766 where: short stacking energy: -311.959 Base-Backbone interact. energy: 1.019 local terms energy: -293.934575 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: 2.495 (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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -943.693257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.693257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.194717 (E_RNA) where: Base-Base interactions energy: -637.566 where: short stacking energy: -258.556 Base-Backbone interact. energy: 4.635 local terms energy: -313.263000 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -70.425 flat angles P-C4'-P energy: -60.098 tors. eta vs tors. theta energy: -67.460 Dist. restrs. and SS energy: 2.501 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1438.592091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.592091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.569422 (E_RNA) where: Base-Base interactions energy: -999.330 where: short stacking energy: -436.344 Base-Backbone interact. energy: -1.398 local terms energy: -438.840971 where: bonds (distance) C4'-P energy: -73.069 bonds (distance) P-C4' energy: -83.905 flat angles C4'-P-C4' energy: -90.040 flat angles P-C4'-P energy: -63.389 tors. eta vs tors. theta energy: -128.438 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: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1358.791010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.791010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.247943 (E_RNA) where: Base-Base interactions energy: -948.226 where: short stacking energy: -405.584 Base-Backbone interact. energy: -0.535 local terms energy: -412.487665 where: bonds (distance) C4'-P energy: -70.465 bonds (distance) P-C4' energy: -69.222 flat angles C4'-P-C4' energy: -87.760 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -122.766 Dist. restrs. and SS energy: 2.457 (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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1379.824728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.824728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.877633 (E_RNA) where: Base-Base interactions energy: -954.657 where: short stacking energy: -423.317 Base-Backbone interact. energy: -0.147 local terms energy: -426.073139 where: bonds (distance) C4'-P energy: -76.443 bonds (distance) P-C4' energy: -76.257 flat angles C4'-P-C4' energy: -92.851 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -122.833 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1282.420382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.420382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.233825 (E_RNA) where: Base-Base interactions energy: -905.103 where: short stacking energy: -395.007 Base-Backbone interact. energy: -1.549 local terms energy: -377.581577 where: bonds (distance) C4'-P energy: -62.765 bonds (distance) P-C4' energy: -77.163 flat angles C4'-P-C4' energy: -81.839 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -108.401 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1228.248292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.248292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.456234 (E_RNA) where: Base-Base interactions energy: -864.964 where: short stacking energy: -377.182 Base-Backbone interact. energy: -1.676 local terms energy: -367.816186 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -81.631 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -98.118 Dist. restrs. and SS energy: 6.208 (S_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: 29 Temperature: 1.150000 Total energy: -1240.280648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.280648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.812880 (E_RNA) where: Base-Base interactions energy: -891.321 where: short stacking energy: -358.244 Base-Backbone interact. energy: -1.460 local terms energy: -348.031424 where: bonds (distance) C4'-P energy: -67.402 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -76.076 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -97.468 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1091.757040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.757040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.851730 (E_RNA) where: Base-Base interactions energy: -768.302 where: short stacking energy: -323.980 Base-Backbone interact. energy: -0.834 local terms energy: -323.716498 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -74.548 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -89.693 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1068.238553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.238553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.422139 (E_RNA) where: Base-Base interactions energy: -755.374 where: short stacking energy: -304.423 Base-Backbone interact. energy: 0.073 local terms energy: -314.120735 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -85.226 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: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1001.065541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.065541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.991744 (E_RNA) where: Base-Base interactions energy: -692.686 where: short stacking energy: -290.284 Base-Backbone interact. energy: -0.981 local terms energy: -314.324493 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -66.601 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -919.053287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.053287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.139893 (E_RNA) where: Base-Base interactions energy: -619.921 where: short stacking energy: -248.514 Base-Backbone interact. energy: -1.032 local terms energy: -305.186440 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -51.240 tors. eta vs tors. theta energy: -70.959 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: 30 Temperature: 0.900000 Total energy: -1444.413214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.413214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.314407 (E_RNA) where: Base-Base interactions energy: -1004.994 where: short stacking energy: -430.781 Base-Backbone interact. energy: -2.387 local terms energy: -437.933676 where: bonds (distance) C4'-P energy: -77.366 bonds (distance) P-C4' energy: -77.760 flat angles C4'-P-C4' energy: -91.027 flat angles P-C4'-P energy: -61.774 tors. eta vs tors. theta energy: -130.006 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1386.258738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.258738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.079445 (E_RNA) where: Base-Base interactions energy: -963.612 where: short stacking energy: -422.682 Base-Backbone interact. energy: -2.659 local terms energy: -421.808748 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -79.631 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -58.005 tors. eta vs tors. theta energy: -131.262 Dist. restrs. and SS energy: 1.821 (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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1383.210218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.210218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.113934 (E_RNA) where: Base-Base interactions energy: -971.714 where: short stacking energy: -412.405 Base-Backbone interact. energy: -0.967 local terms energy: -411.432150 where: bonds (distance) C4'-P energy: -72.382 bonds (distance) P-C4' energy: -73.531 flat angles C4'-P-C4' energy: -82.521 flat angles P-C4'-P energy: -59.145 tors. eta vs tors. theta energy: -123.853 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1298.612781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.612781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.490778 (E_RNA) where: Base-Base interactions energy: -899.405 where: short stacking energy: -389.598 Base-Backbone interact. energy: 0.089 local terms energy: -402.174306 where: bonds (distance) C4'-P energy: -72.017 bonds (distance) P-C4' energy: -75.951 flat angles C4'-P-C4' energy: -85.149 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -118.559 Dist. restrs. and SS energy: 2.878 (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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1263.182568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.182568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.481039 (E_RNA) where: Base-Base interactions energy: -887.166 where: short stacking energy: -358.939 Base-Backbone interact. energy: 0.884 local terms energy: -377.199527 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -84.704 flat angles P-C4'-P energy: -55.060 tors. eta vs tors. theta energy: -99.863 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1200.390606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.390606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.843484 (E_RNA) where: Base-Base interactions energy: -833.360 where: short stacking energy: -361.764 Base-Backbone interact. energy: -1.822 local terms energy: -367.661713 where: bonds (distance) C4'-P energy: -65.813 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -80.568 flat angles P-C4'-P energy: -57.595 tors. eta vs tors. theta energy: -103.318 Dist. restrs. and SS energy: 2.453 (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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1098.646392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.646392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.176116 (E_RNA) where: Base-Base interactions energy: -748.659 where: short stacking energy: -311.298 Base-Backbone interact. energy: 0.250 local terms energy: -350.767191 where: bonds (distance) C4'-P energy: -67.973 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -80.226 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -91.355 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: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1070.591529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.591529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.421309 (E_RNA) where: Base-Base interactions energy: -755.405 where: short stacking energy: -300.810 Base-Backbone interact. energy: -0.152 local terms energy: -315.864590 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -77.016 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -77.455 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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1048.242731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.242731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.490341 (E_RNA) where: Base-Base interactions energy: -738.053 where: short stacking energy: -321.035 Base-Backbone interact. energy: -0.332 local terms energy: -313.105204 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -69.275 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -88.108 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: 30 Temperature: 1.350000 Total energy: -910.631730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.631730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.298789 (E_RNA) where: Base-Base interactions energy: -641.909 where: short stacking energy: -264.472 Base-Backbone interact. energy: 4.949 local terms energy: -279.338386 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. 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: -1443.691283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.691283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.097335 (E_RNA) where: Base-Base interactions energy: -998.497 where: short stacking energy: -440.919 Base-Backbone interact. energy: -0.921 local terms energy: -444.680117 where: bonds (distance) C4'-P energy: -75.890 bonds (distance) P-C4' energy: -84.503 flat angles C4'-P-C4' energy: -91.933 flat angles P-C4'-P energy: -63.162 tors. eta vs tors. theta energy: -129.193 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1396.440304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.440304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.938142 (E_RNA) where: Base-Base interactions energy: -969.274 where: short stacking energy: -422.550 Base-Backbone interact. energy: -1.521 local terms energy: -426.143262 where: bonds (distance) C4'-P energy: -79.782 bonds (distance) P-C4' energy: -81.258 flat angles C4'-P-C4' energy: -90.366 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -123.285 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1342.392953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.392953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.691227 (E_RNA) where: Base-Base interactions energy: -935.842 where: short stacking energy: -414.971 Base-Backbone interact. energy: 0.873 local terms energy: -409.721677 where: bonds (distance) C4'-P energy: -75.176 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -82.501 flat angles P-C4'-P energy: -56.935 tors. eta vs tors. theta energy: -121.042 Dist. restrs. and SS energy: 2.298 (S_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: -1324.889596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.889596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.215415 (E_RNA) where: Base-Base interactions energy: -934.326 where: short stacking energy: -399.450 Base-Backbone interact. energy: -1.192 local terms energy: -389.697371 where: bonds (distance) C4'-P energy: -76.750 bonds (distance) P-C4' energy: -68.010 flat angles C4'-P-C4' energy: -81.299 flat angles P-C4'-P energy: -57.899 tors. eta vs tors. theta energy: -105.740 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: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1258.874771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.874771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.148902 (E_RNA) where: Base-Base interactions energy: -907.019 where: short stacking energy: -383.377 Base-Backbone interact. energy: -1.307 local terms energy: -352.822763 where: bonds (distance) C4'-P energy: -61.957 bonds (distance) P-C4' energy: -68.044 flat angles C4'-P-C4' energy: -78.114 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -107.236 Dist. restrs. and SS energy: 2.274 (S_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: 31 Temperature: 1.150000 Total energy: -1207.259869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.259869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.414414 (E_RNA) where: Base-Base interactions energy: -864.299 where: short stacking energy: -377.071 Base-Backbone interact. energy: -0.832 local terms energy: -347.283434 where: bonds (distance) C4'-P energy: -72.513 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -75.214 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -96.572 Dist. restrs. and SS energy: 5.155 (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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1129.470949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.470949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.119915 (E_RNA) where: Base-Base interactions energy: -796.896 where: short stacking energy: -311.523 Base-Backbone interact. energy: 0.230 local terms energy: -333.453939 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -72.683 flat angles C4'-P-C4' energy: -86.569 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -77.686 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: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1081.137879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.137879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.218857 (E_RNA) where: Base-Base interactions energy: -758.348 where: short stacking energy: -299.049 Base-Backbone interact. energy: -0.588 local terms energy: -323.282364 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -73.097 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -79.554 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: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1001.410499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.410499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.301589 (E_RNA) where: Base-Base interactions energy: -706.328 where: short stacking energy: -303.908 Base-Backbone interact. energy: -2.241 local terms energy: -301.732349 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -72.677 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -913.384168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.384168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.135176 (E_RNA) where: Base-Base interactions energy: -623.713 where: short stacking energy: -268.738 Base-Backbone interact. energy: 0.153 local terms energy: -295.574811 where: bonds (distance) C4'-P energy: -65.782 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -61.740 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: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1421.991127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.991127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.191465 (E_RNA) where: Base-Base interactions energy: -985.908 where: short stacking energy: -432.828 Base-Backbone interact. energy: -1.514 local terms energy: -434.768818 where: bonds (distance) C4'-P energy: -80.890 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -96.541 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -126.355 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: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1405.979977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.979977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.898063 (E_RNA) where: Base-Base interactions energy: -976.013 where: short stacking energy: -419.364 Base-Backbone interact. energy: -0.106 local terms energy: -430.778680 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -75.033 flat angles C4'-P-C4' energy: -85.775 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -127.536 Dist. restrs. and SS energy: 0.918 (S_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: 32 Temperature: 1.000000 Total energy: -1339.936090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.936090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.150962 (E_RNA) where: Base-Base interactions energy: -930.090 where: short stacking energy: -401.712 Base-Backbone interact. energy: -0.011 local terms energy: -413.049483 where: bonds (distance) C4'-P energy: -74.756 bonds (distance) P-C4' energy: -77.664 flat angles C4'-P-C4' energy: -87.115 flat angles P-C4'-P energy: -54.456 tors. eta vs tors. theta energy: -119.058 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1334.839602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.839602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.423033 (E_RNA) where: Base-Base interactions energy: -950.141 where: short stacking energy: -378.530 Base-Backbone interact. energy: -1.352 local terms energy: -383.930495 where: bonds (distance) C4'-P energy: -68.283 bonds (distance) P-C4' energy: -71.438 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -55.473 tors. eta vs tors. theta energy: -112.942 Dist. restrs. and SS energy: 0.583 (S_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: 32 Temperature: 1.100000 Total energy: -1259.708676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.708676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.836605 (E_RNA) where: Base-Base interactions energy: -873.051 where: short stacking energy: -389.817 Base-Backbone interact. energy: -0.933 local terms energy: -387.853256 where: bonds (distance) C4'-P energy: -75.208 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -74.472 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -118.057 Dist. restrs. and SS energy: 2.128 (S_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: 32 Temperature: 1.150000 Total energy: -1213.681382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.681382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.262389 (E_RNA) where: Base-Base interactions energy: -866.131 where: short stacking energy: -352.520 Base-Backbone interact. energy: -3.180 local terms energy: -347.951819 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -78.947 flat angles P-C4'-P energy: -56.064 tors. eta vs tors. theta energy: -94.293 Dist. restrs. and SS energy: 3.581 (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: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1145.094095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.094095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.762958 (E_RNA) where: Base-Base interactions energy: -833.329 where: short stacking energy: -331.641 Base-Backbone interact. energy: 4.281 local terms energy: -316.714504 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -98.315 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1142.925473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.925473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.075858 (E_RNA) where: Base-Base interactions energy: -803.654 where: short stacking energy: -349.465 Base-Backbone interact. energy: -0.769 local terms energy: -339.653295 where: bonds (distance) C4'-P energy: -64.184 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -73.949 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -89.530 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: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -958.489490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.489490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.792023 (E_RNA) where: Base-Base interactions energy: -678.361 where: short stacking energy: -286.593 Base-Backbone interact. energy: 0.627 local terms energy: -285.057888 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -959.558644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.558644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.870105 (E_RNA) where: Base-Base interactions energy: -673.503 where: short stacking energy: -258.057 Base-Backbone interact. energy: -1.218 local terms energy: -287.148346 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -61.119 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: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1440.840399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.840399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.157744 (E_RNA) where: Base-Base interactions energy: -993.869 where: short stacking energy: -436.737 Base-Backbone interact. energy: -2.462 local terms energy: -444.826802 where: bonds (distance) C4'-P energy: -85.884 bonds (distance) P-C4' energy: -82.602 flat angles C4'-P-C4' energy: -87.786 flat angles P-C4'-P energy: -62.544 tors. eta vs tors. theta energy: -126.012 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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1406.124762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.124762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.700746 (E_RNA) where: Base-Base interactions energy: -977.626 where: short stacking energy: -434.457 Base-Backbone interact. energy: -2.316 local terms energy: -426.758790 where: bonds (distance) C4'-P energy: -71.878 bonds (distance) P-C4' energy: -66.969 flat angles C4'-P-C4' energy: -89.724 flat angles P-C4'-P energy: -68.061 tors. eta vs tors. theta energy: -130.127 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: 33 Temperature: 1.000000 Total energy: -1353.412800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.412800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.030841 (E_RNA) where: Base-Base interactions energy: -919.221 where: short stacking energy: -418.562 Base-Backbone interact. energy: -0.287 local terms energy: -435.523050 where: bonds (distance) C4'-P energy: -77.286 bonds (distance) P-C4' energy: -84.682 flat angles C4'-P-C4' energy: -81.570 flat angles P-C4'-P energy: -66.204 tors. eta vs tors. theta energy: -125.781 Dist. restrs. and SS energy: 1.618 (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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1311.010855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.010855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.704237 (E_RNA) where: Base-Base interactions energy: -935.997 where: short stacking energy: -388.122 Base-Backbone interact. energy: -0.426 local terms energy: -375.281391 where: bonds (distance) C4'-P energy: -63.106 bonds (distance) P-C4' energy: -65.304 flat angles C4'-P-C4' energy: -83.393 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -106.327 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: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1275.267232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.267232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.734291 (E_RNA) where: Base-Base interactions energy: -885.585 where: short stacking energy: -372.705 Base-Backbone interact. energy: -1.628 local terms energy: -392.521283 where: bonds (distance) C4'-P energy: -71.241 bonds (distance) P-C4' energy: -66.832 flat angles C4'-P-C4' energy: -86.693 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -116.795 Dist. restrs. and SS energy: 4.467 (S_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: 33 Temperature: 1.150000 Total energy: -1213.713265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.713265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.505955 (E_RNA) where: Base-Base interactions energy: -885.577 where: short stacking energy: -355.651 Base-Backbone interact. energy: -2.626 local terms energy: -328.303099 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -68.962 flat angles C4'-P-C4' energy: -78.290 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -93.505 Dist. restrs. and SS energy: 2.793 (S_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: -1215.882748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.882748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.242163 (E_RNA) where: Base-Base interactions energy: -848.257 where: short stacking energy: -344.267 Base-Backbone interact. energy: -1.599 local terms energy: -366.386278 where: bonds (distance) C4'-P energy: -64.783 bonds (distance) P-C4' energy: -74.503 flat angles C4'-P-C4' energy: -79.846 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -104.918 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1096.650679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.650679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.945753 (E_RNA) where: Base-Base interactions energy: -778.941 where: short stacking energy: -318.756 Base-Backbone interact. energy: 3.064 local terms energy: -322.068813 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -77.158 flat angles C4'-P-C4' energy: -70.311 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -79.493 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: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1001.334713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.334713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.782727 (E_RNA) where: Base-Base interactions energy: -704.693 where: short stacking energy: -288.439 Base-Backbone interact. energy: 2.300 local terms energy: -301.389581 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -73.921 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -68.034 Dist. restrs. and SS energy: 2.448 (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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -934.577042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.577042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.563090 (E_RNA) where: Base-Base interactions energy: -655.705 where: short stacking energy: -263.265 Base-Backbone interact. energy: 1.037 local terms energy: -284.895786 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. 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: -1427.445518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.445518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.997544 (E_RNA) where: Base-Base interactions energy: -989.872 where: short stacking energy: -443.625 Base-Backbone interact. energy: -0.905 local terms energy: -437.220279 where: bonds (distance) C4'-P energy: -72.921 bonds (distance) P-C4' energy: -76.258 flat angles C4'-P-C4' energy: -95.912 flat angles P-C4'-P energy: -60.321 tors. eta vs tors. theta energy: -131.809 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1411.026961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.026961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.226454 (E_RNA) where: Base-Base interactions energy: -985.495 where: short stacking energy: -429.023 Base-Backbone interact. energy: -0.981 local terms energy: -424.750655 where: bonds (distance) C4'-P energy: -73.975 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -92.530 flat angles P-C4'-P energy: -63.409 tors. eta vs tors. theta energy: -128.098 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1341.778614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.778614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.107025 (E_RNA) where: Base-Base interactions energy: -941.232 where: short stacking energy: -399.555 Base-Backbone interact. energy: -1.747 local terms energy: -399.127781 where: bonds (distance) C4'-P energy: -74.120 bonds (distance) P-C4' energy: -75.183 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -60.478 tors. eta vs tors. theta energy: -114.507 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1315.650688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.650688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.305573 (E_RNA) where: Base-Base interactions energy: -940.120 where: short stacking energy: -394.881 Base-Backbone interact. energy: -1.140 local terms energy: -375.046236 where: bonds (distance) C4'-P energy: -68.410 bonds (distance) P-C4' energy: -71.920 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -113.374 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1278.343633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.343633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.489044 (E_RNA) where: Base-Base interactions energy: -893.125 where: short stacking energy: -388.187 Base-Backbone interact. energy: -1.164 local terms energy: -387.200316 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -82.423 flat angles C4'-P-C4' energy: -73.243 flat angles P-C4'-P energy: -57.098 tors. eta vs tors. theta energy: -108.601 Dist. restrs. and SS energy: 3.145 (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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1195.305004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.305004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.452497 (E_RNA) where: Base-Base interactions energy: -834.698 where: short stacking energy: -342.157 Base-Backbone interact. energy: -3.292 local terms energy: -360.462606 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -74.165 flat angles C4'-P-C4' energy: -75.801 flat angles P-C4'-P energy: -56.724 tors. eta vs tors. theta energy: -97.463 Dist. restrs. and SS energy: 3.147 (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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1205.815227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.815227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.476606 (E_RNA) where: Base-Base interactions energy: -847.861 where: short stacking energy: -346.184 Base-Backbone interact. energy: -1.977 local terms energy: -357.638367 where: bonds (distance) C4'-P energy: -62.224 bonds (distance) P-C4' energy: -75.951 flat angles C4'-P-C4' energy: -73.114 flat angles P-C4'-P energy: -51.930 tors. eta vs tors. theta energy: -94.421 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1124.622524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.622524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.628930 (E_RNA) where: Base-Base interactions energy: -808.291 where: short stacking energy: -353.460 Base-Backbone interact. energy: 1.580 local terms energy: -318.918098 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -102.681 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -955.940610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.940610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.996380 (E_RNA) where: Base-Base interactions energy: -663.521 where: short stacking energy: -279.129 Base-Backbone interact. energy: -2.247 local terms energy: -295.227745 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 5.056 (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: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -919.399405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.399405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.622722 (E_RNA) where: Base-Base interactions energy: -665.466 where: short stacking energy: -265.396 Base-Backbone interact. energy: -0.451 local terms energy: -262.705450 where: bonds (distance) C4'-P energy: -70.375 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. 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: -1442.867053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.867053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.374733 (E_RNA) where: Base-Base interactions energy: -1015.964 where: short stacking energy: -450.517 Base-Backbone interact. energy: 2.577 local terms energy: -429.987474 where: bonds (distance) C4'-P energy: -74.203 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -87.165 flat angles P-C4'-P energy: -65.508 tors. eta vs tors. theta energy: -131.897 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1387.897809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.897809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.515622 (E_RNA) where: Base-Base interactions energy: -970.780 where: short stacking energy: -435.833 Base-Backbone interact. energy: -2.693 local terms energy: -416.042190 where: bonds (distance) C4'-P energy: -73.642 bonds (distance) P-C4' energy: -82.205 flat angles C4'-P-C4' energy: -77.697 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -123.432 Dist. restrs. and SS energy: 1.618 (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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1382.844498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.844498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.145020 (E_RNA) where: Base-Base interactions energy: -960.988 where: short stacking energy: -422.473 Base-Backbone interact. energy: -1.226 local terms energy: -420.931685 where: bonds (distance) C4'-P energy: -70.039 bonds (distance) P-C4' energy: -77.732 flat angles C4'-P-C4' energy: -85.940 flat angles P-C4'-P energy: -62.116 tors. eta vs tors. theta energy: -125.105 Dist. restrs. and SS energy: 0.301 (S_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: 35 Temperature: 1.050000 Total energy: -1354.214017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.214017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.729082 (E_RNA) where: Base-Base interactions energy: -951.034 where: short stacking energy: -400.952 Base-Backbone interact. energy: -0.052 local terms energy: -403.642439 where: bonds (distance) C4'-P energy: -72.510 bonds (distance) P-C4' energy: -75.844 flat angles C4'-P-C4' energy: -81.181 flat angles P-C4'-P energy: -59.223 tors. eta vs tors. theta energy: -114.884 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1270.858641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.858641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.358227 (E_RNA) where: Base-Base interactions energy: -905.734 where: short stacking energy: -393.093 Base-Backbone interact. energy: 2.028 local terms energy: -371.652414 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -87.651 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -117.070 Dist. restrs. and SS energy: 4.500 (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: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1232.937211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.937211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.706881 (E_RNA) where: Base-Base interactions energy: -870.877 where: short stacking energy: -361.161 Base-Backbone interact. energy: -1.907 local terms energy: -360.922653 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -70.379 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -106.567 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1154.252233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.252233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.131153 (E_RNA) where: Base-Base interactions energy: -835.246 where: short stacking energy: -330.911 Base-Backbone interact. energy: 1.952 local terms energy: -323.837209 where: bonds (distance) C4'-P energy: -63.516 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -78.537 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -89.371 Dist. restrs. and SS energy: 2.879 (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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1186.013841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.005946 (E_RNA) where: Base-Base interactions energy: -838.627 where: short stacking energy: -350.184 Base-Backbone interact. energy: 0.137 local terms energy: -348.515938 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -79.427 flat angles P-C4'-P energy: -50.738 tors. eta vs tors. theta energy: -101.941 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -980.308007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.308007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.988753 (E_RNA) where: Base-Base interactions energy: -672.879 where: short stacking energy: -274.756 Base-Backbone interact. energy: 0.806 local terms energy: -311.915854 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -73.439 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -886.291400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.291400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.619422 (E_RNA) where: Base-Base interactions energy: -630.244 where: short stacking energy: -259.092 Base-Backbone interact. energy: -0.153 local terms energy: -260.222594 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 4.328 (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: 36 Temperature: 0.900000 Total energy: -1445.691428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.691428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.979521 (E_RNA) where: Base-Base interactions energy: -1009.075 where: short stacking energy: -451.740 Base-Backbone interact. energy: -1.652 local terms energy: -435.252284 where: bonds (distance) C4'-P energy: -75.646 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -84.876 flat angles P-C4'-P energy: -63.621 tors. eta vs tors. theta energy: -128.565 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1367.771230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.771230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.913790 (E_RNA) where: Base-Base interactions energy: -947.917 where: short stacking energy: -433.803 Base-Backbone interact. energy: 0.071 local terms energy: -421.067701 where: bonds (distance) C4'-P energy: -78.187 bonds (distance) P-C4' energy: -79.138 flat angles C4'-P-C4' energy: -85.961 flat angles P-C4'-P energy: -57.115 tors. eta vs tors. theta energy: -120.668 Dist. restrs. and SS energy: 1.143 (S_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: 36 Temperature: 1.000000 Total energy: -1384.808130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.808130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.182786 (E_RNA) where: Base-Base interactions energy: -978.359 where: short stacking energy: -433.047 Base-Backbone interact. energy: -1.978 local terms energy: -404.846207 where: bonds (distance) C4'-P energy: -65.787 bonds (distance) P-C4' energy: -68.170 flat angles C4'-P-C4' energy: -90.998 flat angles P-C4'-P energy: -56.989 tors. eta vs tors. theta energy: -122.903 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1363.030154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.030154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.334281 (E_RNA) where: Base-Base interactions energy: -966.719 where: short stacking energy: -401.142 Base-Backbone interact. energy: 0.964 local terms energy: -397.579092 where: bonds (distance) C4'-P energy: -74.127 bonds (distance) P-C4' energy: -73.718 flat angles C4'-P-C4' energy: -76.177 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -120.051 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1298.801053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.801053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.332543 (E_RNA) where: Base-Base interactions energy: -930.355 where: short stacking energy: -377.227 Base-Backbone interact. energy: -0.711 local terms energy: -369.266435 where: bonds (distance) C4'-P energy: -68.846 bonds (distance) P-C4' energy: -69.366 flat angles C4'-P-C4' energy: -75.876 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -100.300 Dist. restrs. and SS energy: 1.531 (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: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1231.955859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.955859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.651635 (E_RNA) where: Base-Base interactions energy: -876.572 where: short stacking energy: -357.618 Base-Backbone interact. energy: -2.031 local terms energy: -358.048958 where: bonds (distance) C4'-P energy: -70.282 bonds (distance) P-C4' energy: -71.446 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -55.018 tors. eta vs tors. theta energy: -94.605 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1195.545115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.545115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.931096 (E_RNA) where: Base-Base interactions energy: -853.915 where: short stacking energy: -352.299 Base-Backbone interact. energy: -0.468 local terms energy: -341.548204 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -74.207 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -97.520 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1127.492272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.492272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.255050 (E_RNA) where: Base-Base interactions energy: -792.973 where: short stacking energy: -345.494 Base-Backbone interact. energy: 1.405 local terms energy: -338.686941 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -56.225 tors. eta vs tors. theta energy: -86.329 Dist. restrs. and SS energy: 2.763 (S_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: 36 Temperature: 1.300000 Total energy: -944.943992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.943992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.517219 (E_RNA) where: Base-Base interactions energy: -650.187 where: short stacking energy: -260.847 Base-Backbone interact. energy: -0.621 local terms energy: -299.708723 where: bonds (distance) C4'-P energy: -61.909 bonds (distance) P-C4' energy: -69.705 flat angles C4'-P-C4' energy: -69.308 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 5.573 (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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -918.190363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.190363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.085040 (E_RNA) where: Base-Base interactions energy: -647.452 where: short stacking energy: -246.854 Base-Backbone interact. energy: 2.060 local terms energy: -278.693940 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. 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: -1447.686624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.686624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.394757 (E_RNA) where: Base-Base interactions energy: -998.362 where: short stacking energy: -443.613 Base-Backbone interact. energy: -0.411 local terms energy: -449.621581 where: bonds (distance) C4'-P energy: -75.759 bonds (distance) P-C4' energy: -81.715 flat angles C4'-P-C4' energy: -98.028 flat angles P-C4'-P energy: -62.973 tors. eta vs tors. theta energy: -131.147 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1426.678514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.678514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.964471 (E_RNA) where: Base-Base interactions energy: -994.491 where: short stacking energy: -437.369 Base-Backbone interact. energy: -0.729 local terms energy: -431.743740 where: bonds (distance) C4'-P energy: -75.956 bonds (distance) P-C4' energy: -68.071 flat angles C4'-P-C4' energy: -93.495 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -128.598 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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1368.168048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.168048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.091949 (E_RNA) where: Base-Base interactions energy: -958.375 where: short stacking energy: -422.712 Base-Backbone interact. energy: -1.907 local terms energy: -408.809887 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -82.943 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -126.447 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1372.783607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.783607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.538965 (E_RNA) where: Base-Base interactions energy: -965.642 where: short stacking energy: -395.507 Base-Backbone interact. energy: -0.623 local terms energy: -407.274541 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -72.927 flat angles C4'-P-C4' energy: -90.682 flat angles P-C4'-P energy: -61.873 tors. eta vs tors. theta energy: -120.144 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: 37 Temperature: 1.100000 Total energy: -1292.770211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.770211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.718356 (E_RNA) where: Base-Base interactions energy: -919.516 where: short stacking energy: -392.296 Base-Backbone interact. energy: -1.219 local terms energy: -372.984031 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -81.518 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -111.260 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1221.863330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.863330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.525786 (E_RNA) where: Base-Base interactions energy: -873.760 where: short stacking energy: -360.414 Base-Backbone interact. energy: -2.036 local terms energy: -346.730378 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -105.462 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1173.624321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.624321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.346078 (E_RNA) where: Base-Base interactions energy: -817.216 where: short stacking energy: -327.584 Base-Backbone interact. energy: -2.187 local terms energy: -360.943530 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -69.695 flat angles P-C4'-P energy: -52.513 tors. eta vs tors. theta energy: -96.191 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1143.654932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.654932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.326020 (E_RNA) where: Base-Base interactions energy: -824.314 where: short stacking energy: -323.698 Base-Backbone interact. energy: 0.616 local terms energy: -321.628687 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -102.244 Dist. restrs. and SS energy: 1.671 (S_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: 37 Temperature: 1.300000 Total energy: -946.302905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.302905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.085552 (E_RNA) where: Base-Base interactions energy: -650.733 where: short stacking energy: -256.843 Base-Backbone interact. energy: 2.490 local terms energy: -301.842244 where: bonds (distance) C4'-P energy: -62.073 bonds (distance) P-C4' energy: -78.526 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -965.077530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.077530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.496367 (E_RNA) where: Base-Base interactions energy: -673.402 where: short stacking energy: -265.537 Base-Backbone interact. energy: -0.640 local terms energy: -295.454194 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -69.496 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -68.000 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. 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: -1443.946992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.946992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.393722 (E_RNA) where: Base-Base interactions energy: -1014.240 where: short stacking energy: -451.749 Base-Backbone interact. energy: -0.600 local terms energy: -429.554047 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -81.479 flat angles C4'-P-C4' energy: -87.567 flat angles P-C4'-P energy: -60.562 tors. eta vs tors. theta energy: -130.277 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1400.821306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.821306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.070662 (E_RNA) where: Base-Base interactions energy: -973.771 where: short stacking energy: -422.443 Base-Backbone interact. energy: -0.829 local terms energy: -427.470521 where: bonds (distance) C4'-P energy: -74.033 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -91.777 flat angles P-C4'-P energy: -66.050 tors. eta vs tors. theta energy: -126.530 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: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1350.778464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.778464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.287701 (E_RNA) where: Base-Base interactions energy: -961.846 where: short stacking energy: -405.745 Base-Backbone interact. energy: -0.583 local terms energy: -388.859232 where: bonds (distance) C4'-P energy: -69.435 bonds (distance) P-C4' energy: -79.989 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -115.013 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1355.394274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.394274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.040030 (E_RNA) where: Base-Base interactions energy: -976.843 where: short stacking energy: -395.723 Base-Backbone interact. energy: -0.950 local terms energy: -378.246561 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -74.997 flat angles C4'-P-C4' energy: -79.855 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -109.495 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: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1281.675968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.675968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.224100 (E_RNA) where: Base-Base interactions energy: -896.429 where: short stacking energy: -371.994 Base-Backbone interact. energy: -1.320 local terms energy: -384.475079 where: bonds (distance) C4'-P energy: -65.623 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -83.853 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -109.942 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1238.026976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.026976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.491414 (E_RNA) where: Base-Base interactions energy: -892.519 where: short stacking energy: -370.085 Base-Backbone interact. energy: -1.962 local terms energy: -344.009605 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -81.610 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -104.528 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1195.960447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.960447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.748046 (E_RNA) where: Base-Base interactions energy: -834.041 where: short stacking energy: -355.320 Base-Backbone interact. energy: -2.302 local terms energy: -363.405689 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -71.440 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -102.882 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1124.815150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.815150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.887847 (E_RNA) where: Base-Base interactions energy: -797.387 where: short stacking energy: -323.093 Base-Backbone interact. energy: -2.948 local terms energy: -325.552931 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -82.950 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -90.280 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: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1012.616150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.616150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.730398 (E_RNA) where: Base-Base interactions energy: -694.534 where: short stacking energy: -305.899 Base-Backbone interact. energy: 0.659 local terms energy: -324.854891 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -74.060 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -80.867 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -939.395894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.395894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.444826 (E_RNA) where: Base-Base interactions energy: -662.800 where: short stacking energy: -278.696 Base-Backbone interact. energy: -1.363 local terms energy: -280.282644 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: 5.049 (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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1430.863321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.863321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.322091 (E_RNA) where: Base-Base interactions energy: -996.065 where: short stacking energy: -443.667 Base-Backbone interact. energy: -1.216 local terms energy: -434.041892 where: bonds (distance) C4'-P energy: -71.288 bonds (distance) P-C4' energy: -80.855 flat angles C4'-P-C4' energy: -88.713 flat angles P-C4'-P energy: -64.938 tors. eta vs tors. theta energy: -128.247 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1391.514553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.514553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.119133 (E_RNA) where: Base-Base interactions energy: -975.493 where: short stacking energy: -429.985 Base-Backbone interact. energy: -0.531 local terms energy: -416.095128 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -78.644 flat angles C4'-P-C4' energy: -83.303 flat angles P-C4'-P energy: -63.078 tors. eta vs tors. theta energy: -121.511 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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1335.057901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.057901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.640747 (E_RNA) where: Base-Base interactions energy: -959.333 where: short stacking energy: -409.739 Base-Backbone interact. energy: -1.187 local terms energy: -375.120845 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -68.802 flat angles C4'-P-C4' energy: -78.336 flat angles P-C4'-P energy: -54.752 tors. eta vs tors. theta energy: -114.872 Dist. restrs. and SS energy: 0.583 (S_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: 39 Temperature: 1.050000 Total energy: -1356.742595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.742595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.136786 (E_RNA) where: Base-Base interactions energy: -974.115 where: short stacking energy: -391.538 Base-Backbone interact. energy: -2.053 local terms energy: -380.969300 where: bonds (distance) C4'-P energy: -71.669 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -80.910 flat angles P-C4'-P energy: -53.442 tors. eta vs tors. theta energy: -103.843 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1256.319294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.319294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.266156 (E_RNA) where: Base-Base interactions energy: -870.731 where: short stacking energy: -354.862 Base-Backbone interact. energy: 2.028 local terms energy: -389.563779 where: bonds (distance) C4'-P energy: -73.925 bonds (distance) P-C4' energy: -77.952 flat angles C4'-P-C4' energy: -72.472 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -106.167 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1243.765006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.765006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.418509 (E_RNA) where: Base-Base interactions energy: -875.538 where: short stacking energy: -361.446 Base-Backbone interact. energy: -1.074 local terms energy: -367.806564 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -85.740 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -107.018 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1176.325425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.325425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.397381 (E_RNA) where: Base-Base interactions energy: -819.722 where: short stacking energy: -335.950 Base-Backbone interact. energy: -0.520 local terms energy: -359.155128 where: bonds (distance) C4'-P energy: -72.820 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -50.545 tors. eta vs tors. theta energy: -93.752 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1116.244329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.244329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.162023 (E_RNA) where: Base-Base interactions energy: -800.255 where: short stacking energy: -332.452 Base-Backbone interact. energy: 0.606 local terms energy: -318.513932 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -100.014 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1073.947893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.947893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.968836 (E_RNA) where: Base-Base interactions energy: -750.396 where: short stacking energy: -304.829 Base-Backbone interact. energy: 0.117 local terms energy: -325.690445 where: bonds (distance) C4'-P energy: -68.118 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -88.629 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: 39 Temperature: 1.350000 Total energy: -941.283303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.283303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.166329 (E_RNA) where: Base-Base interactions energy: -652.897 where: short stacking energy: -283.420 Base-Backbone interact. energy: -2.563 local terms energy: -294.706559 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -70.983 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -69.038 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. 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: -1439.473659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.473659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.835435 (E_RNA) where: Base-Base interactions energy: -994.130 where: short stacking energy: -434.331 Base-Backbone interact. energy: -1.388 local terms energy: -444.316622 where: bonds (distance) C4'-P energy: -81.721 bonds (distance) P-C4' energy: -78.268 flat angles C4'-P-C4' energy: -90.589 flat angles P-C4'-P energy: -62.796 tors. eta vs tors. theta energy: -130.942 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1411.025284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.025284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.381318 (E_RNA) where: Base-Base interactions energy: -977.857 where: short stacking energy: -420.849 Base-Backbone interact. energy: -1.122 local terms energy: -432.402031 where: bonds (distance) C4'-P energy: -82.735 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -86.432 flat angles P-C4'-P energy: -63.326 tors. eta vs tors. theta energy: -124.766 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1385.586835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.586835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.041773 (E_RNA) where: Base-Base interactions energy: -990.880 where: short stacking energy: -390.122 Base-Backbone interact. energy: 6.850 local terms energy: -403.012334 where: bonds (distance) C4'-P energy: -77.956 bonds (distance) P-C4' energy: -76.228 flat angles C4'-P-C4' energy: -88.760 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -106.819 Dist. restrs. and SS energy: 1.455 (S_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: 40 Temperature: 1.050000 Total energy: -1306.979150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.979150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.648639 (E_RNA) where: Base-Base interactions energy: -904.838 where: short stacking energy: -378.241 Base-Backbone interact. energy: -0.878 local terms energy: -401.932679 where: bonds (distance) C4'-P energy: -77.124 bonds (distance) P-C4' energy: -61.266 flat angles C4'-P-C4' energy: -90.121 flat angles P-C4'-P energy: -60.950 tors. eta vs tors. theta energy: -112.472 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1296.608324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.608324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.952314 (E_RNA) where: Base-Base interactions energy: -904.921 where: short stacking energy: -375.511 Base-Backbone interact. energy: -0.746 local terms energy: -393.285453 where: bonds (distance) C4'-P energy: -74.551 bonds (distance) P-C4' energy: -71.136 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -62.896 tors. eta vs tors. theta energy: -118.980 Dist. restrs. and SS energy: 2.344 (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: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1227.918711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.918711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.094087 (E_RNA) where: Base-Base interactions energy: -870.676 where: short stacking energy: -359.127 Base-Backbone interact. energy: 0.296 local terms energy: -358.714974 where: bonds (distance) C4'-P energy: -68.492 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -70.723 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -100.262 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1200.547251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.547251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.687529 (E_RNA) where: Base-Base interactions energy: -859.994 where: short stacking energy: -366.292 Base-Backbone interact. energy: -3.399 local terms energy: -343.294379 where: bonds (distance) C4'-P energy: -63.214 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -104.864 Dist. restrs. and SS energy: 6.140 (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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1133.486678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.486678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.629319 (E_RNA) where: Base-Base interactions energy: -798.365 where: short stacking energy: -348.264 Base-Backbone interact. energy: -1.065 local terms energy: -336.199298 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -69.516 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -98.178 Dist. restrs. and SS energy: 2.143 (S_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: 40 Temperature: 1.300000 Total energy: -1082.761419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.761419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.675145 (E_RNA) where: Base-Base interactions energy: -757.574 where: short stacking energy: -322.401 Base-Backbone interact. energy: 0.895 local terms energy: -327.995452 where: bonds (distance) C4'-P energy: -68.189 bonds (distance) P-C4' energy: -70.260 flat angles C4'-P-C4' energy: -73.085 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -74.363 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -932.195500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.195500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.699590 (E_RNA) where: Base-Base interactions energy: -658.986 where: short stacking energy: -247.411 Base-Backbone interact. energy: 2.372 local terms energy: -282.085163 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -66.170 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 6.504 (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: 41 Temperature: 0.900000 Total energy: -1431.689932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.689932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.267174 (E_RNA) where: Base-Base interactions energy: -1005.648 where: short stacking energy: -438.288 Base-Backbone interact. energy: -0.437 local terms energy: -426.181908 where: bonds (distance) C4'-P energy: -81.203 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -88.384 flat angles P-C4'-P energy: -46.243 tors. eta vs tors. theta energy: -126.831 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1402.351269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.351269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.857666 (E_RNA) where: Base-Base interactions energy: -996.376 where: short stacking energy: -432.945 Base-Backbone interact. energy: 1.019 local terms energy: -407.500595 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -67.385 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -54.790 tors. eta vs tors. theta energy: -125.318 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1367.306613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.306613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.337484 (E_RNA) where: Base-Base interactions energy: -961.080 where: short stacking energy: -404.351 Base-Backbone interact. energy: 0.485 local terms energy: -407.742810 where: bonds (distance) C4'-P energy: -76.479 bonds (distance) P-C4' energy: -82.009 flat angles C4'-P-C4' energy: -80.004 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -114.900 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: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1320.054499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.054499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.906589 (E_RNA) where: Base-Base interactions energy: -927.583 where: short stacking energy: -424.703 Base-Backbone interact. energy: -2.074 local terms energy: -391.249335 where: bonds (distance) C4'-P energy: -64.378 bonds (distance) P-C4' energy: -66.169 flat angles C4'-P-C4' energy: -87.178 flat angles P-C4'-P energy: -52.632 tors. eta vs tors. theta energy: -120.893 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: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1306.675361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.675361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.052870 (E_RNA) where: Base-Base interactions energy: -923.865 where: short stacking energy: -391.541 Base-Backbone interact. energy: -0.623 local terms energy: -382.564827 where: bonds (distance) C4'-P energy: -74.951 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -118.549 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: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1242.825784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.825784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.584650 (E_RNA) where: Base-Base interactions energy: -881.258 where: short stacking energy: -369.828 Base-Backbone interact. energy: -1.421 local terms energy: -360.905309 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -68.256 flat angles C4'-P-C4' energy: -78.571 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -110.411 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1211.073227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.073227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.034092 (E_RNA) where: Base-Base interactions energy: -852.404 where: short stacking energy: -365.831 Base-Backbone interact. energy: -0.933 local terms energy: -362.697508 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -80.409 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -106.996 Dist. restrs. and SS energy: 4.961 (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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1155.196360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.196360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.741596 (E_RNA) where: Base-Base interactions energy: -821.210 where: short stacking energy: -344.845 Base-Backbone interact. energy: -0.998 local terms energy: -336.533922 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -79.444 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -96.561 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1109.955061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.955061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.421358 (E_RNA) where: Base-Base interactions energy: -779.342 where: short stacking energy: -309.142 Base-Backbone interact. energy: -0.151 local terms energy: -336.928282 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -72.739 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -86.065 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -912.159100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.159100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.837267 (E_RNA) where: Base-Base interactions energy: -651.613 where: short stacking energy: -267.345 Base-Backbone interact. energy: -1.367 local terms energy: -269.856862 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -67.662 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. 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: -1425.945450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.945450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.496288 (E_RNA) where: Base-Base interactions energy: -1006.771 where: short stacking energy: -455.483 Base-Backbone interact. energy: -1.478 local terms energy: -418.247380 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -77.899 flat angles C4'-P-C4' energy: -82.918 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -131.983 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1395.256440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.256440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.384115 (E_RNA) where: Base-Base interactions energy: -985.709 where: short stacking energy: -429.846 Base-Backbone interact. energy: -0.927 local terms energy: -409.748345 where: bonds (distance) C4'-P energy: -79.892 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -85.971 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -122.208 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: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1366.069195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.069195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.477403 (E_RNA) where: Base-Base interactions energy: -960.415 where: short stacking energy: -397.074 Base-Backbone interact. energy: -2.596 local terms energy: -403.466025 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -82.020 flat angles C4'-P-C4' energy: -88.565 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -108.323 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1341.901890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.901890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.372900 (E_RNA) where: Base-Base interactions energy: -949.911 where: short stacking energy: -405.014 Base-Backbone interact. energy: -1.083 local terms energy: -391.379121 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -67.370 flat angles C4'-P-C4' energy: -91.063 flat angles P-C4'-P energy: -55.608 tors. eta vs tors. theta energy: -115.427 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: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1278.124575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.124575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.220460 (E_RNA) where: Base-Base interactions energy: -884.876 where: short stacking energy: -364.133 Base-Backbone interact. energy: -1.226 local terms energy: -393.117854 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -82.146 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -55.325 tors. eta vs tors. theta energy: -113.122 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: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1254.707763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.707763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.207637 (E_RNA) where: Base-Base interactions energy: -892.061 where: short stacking energy: -374.564 Base-Backbone interact. energy: -0.913 local terms energy: -362.233044 where: bonds (distance) C4'-P energy: -65.870 bonds (distance) P-C4' energy: -71.697 flat angles C4'-P-C4' energy: -76.966 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -107.657 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1206.594828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.594828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.914158 (E_RNA) where: Base-Base interactions energy: -842.339 where: short stacking energy: -365.082 Base-Backbone interact. energy: -0.073 local terms energy: -366.501906 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -86.269 flat angles P-C4'-P energy: -50.159 tors. eta vs tors. theta energy: -110.296 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1201.642739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.642739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.244127 (E_RNA) where: Base-Base interactions energy: -845.567 where: short stacking energy: -374.407 Base-Backbone interact. energy: -0.216 local terms energy: -360.461049 where: bonds (distance) C4'-P energy: -66.772 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -73.856 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -108.775 Dist. restrs. and SS energy: 4.601 (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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1136.623349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.623349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.356570 (E_RNA) where: Base-Base interactions energy: -821.024 where: short stacking energy: -334.724 Base-Backbone interact. energy: 1.448 local terms energy: -318.780563 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -96.635 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -916.567528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.567528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.814382 (E_RNA) where: Base-Base interactions energy: -641.244 where: short stacking energy: -264.379 Base-Backbone interact. energy: -1.811 local terms energy: -281.759515 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: 8.247 (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: 43 Temperature: 0.900000 Total energy: -1440.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.905873 (E_RNA) where: Base-Base interactions energy: -1009.240 where: short stacking energy: -452.860 Base-Backbone interact. energy: -0.491 local terms energy: -431.174860 where: bonds (distance) C4'-P energy: -77.902 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -86.668 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -134.277 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1378.388406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.388406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.149395 (E_RNA) where: Base-Base interactions energy: -965.942 where: short stacking energy: -420.623 Base-Backbone interact. energy: 0.657 local terms energy: -413.864355 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -77.549 flat angles C4'-P-C4' energy: -81.638 flat angles P-C4'-P energy: -57.388 tors. eta vs tors. theta energy: -124.746 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1380.580575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.580575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.060552 (E_RNA) where: Base-Base interactions energy: -959.910 where: short stacking energy: -433.055 Base-Backbone interact. energy: -0.131 local terms energy: -421.019663 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -79.279 flat angles C4'-P-C4' energy: -92.274 flat angles P-C4'-P energy: -58.941 tors. eta vs tors. theta energy: -123.972 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1329.449111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.449111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.236344 (E_RNA) where: Base-Base interactions energy: -933.221 where: short stacking energy: -383.808 Base-Backbone interact. energy: -4.314 local terms energy: -392.700901 where: bonds (distance) C4'-P energy: -73.583 bonds (distance) P-C4' energy: -80.513 flat angles C4'-P-C4' energy: -82.867 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -106.339 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: 43 Temperature: 1.100000 Total energy: -1291.326163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.326163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.448934 (E_RNA) where: Base-Base interactions energy: -933.914 where: short stacking energy: -389.855 Base-Backbone interact. energy: -0.830 local terms energy: -357.705291 where: bonds (distance) C4'-P energy: -62.886 bonds (distance) P-C4' energy: -72.916 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -103.797 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1239.124754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.124754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.756684 (E_RNA) where: Base-Base interactions energy: -885.044 where: short stacking energy: -351.780 Base-Backbone interact. energy: 0.137 local terms energy: -354.849963 where: bonds (distance) C4'-P energy: -62.534 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -78.301 flat angles P-C4'-P energy: -54.795 tors. eta vs tors. theta energy: -101.240 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: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1191.238351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.238351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.869405 (E_RNA) where: Base-Base interactions energy: -841.820 where: short stacking energy: -349.073 Base-Backbone interact. energy: -0.865 local terms energy: -349.184913 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -76.807 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -103.388 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1183.851609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.851609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.358693 (E_RNA) where: Base-Base interactions energy: -843.900 where: short stacking energy: -355.633 Base-Backbone interact. energy: -1.956 local terms energy: -338.502088 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -75.435 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -109.616 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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1081.531607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.531607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.065770 (E_RNA) where: Base-Base interactions energy: -783.504 where: short stacking energy: -336.315 Base-Backbone interact. energy: 1.256 local terms energy: -302.817357 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -95.072 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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -894.266104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.266104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.419749 (E_RNA) where: Base-Base interactions energy: -612.291 where: short stacking energy: -250.833 Base-Backbone interact. energy: -1.033 local terms energy: -291.095774 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -63.717 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: 10.154 (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: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1429.257919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.257919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.599526 (E_RNA) where: Base-Base interactions energy: -990.717 where: short stacking energy: -446.314 Base-Backbone interact. energy: -1.378 local terms energy: -437.504846 where: bonds (distance) C4'-P energy: -77.505 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -93.792 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -131.976 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: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1392.732340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.732340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.006068 (E_RNA) where: Base-Base interactions energy: -976.034 where: short stacking energy: -429.088 Base-Backbone interact. energy: -1.460 local terms energy: -415.512440 where: bonds (distance) C4'-P energy: -65.496 bonds (distance) P-C4' energy: -74.411 flat angles C4'-P-C4' energy: -90.953 flat angles P-C4'-P energy: -58.948 tors. eta vs tors. theta energy: -125.704 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1382.075126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.075126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.362088 (E_RNA) where: Base-Base interactions energy: -970.057 where: short stacking energy: -421.296 Base-Backbone interact. energy: -2.552 local terms energy: -409.752805 where: bonds (distance) C4'-P energy: -70.375 bonds (distance) P-C4' energy: -69.113 flat angles C4'-P-C4' energy: -85.803 flat angles P-C4'-P energy: -61.007 tors. eta vs tors. theta energy: -123.456 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1316.408318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.408318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.008349 (E_RNA) where: Base-Base interactions energy: -932.248 where: short stacking energy: -385.452 Base-Backbone interact. energy: -1.078 local terms energy: -383.682059 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -82.470 flat angles P-C4'-P energy: -61.433 tors. eta vs tors. theta energy: -116.252 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1277.849135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.849135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.218596 (E_RNA) where: Base-Base interactions energy: -897.775 where: short stacking energy: -369.904 Base-Backbone interact. energy: -2.791 local terms energy: -378.652289 where: bonds (distance) C4'-P energy: -73.288 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -84.621 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -103.515 Dist. restrs. and SS energy: 1.369 (S_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: 44 Temperature: 1.150000 Total energy: -1246.051103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.051103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.661590 (E_RNA) where: Base-Base interactions energy: -885.826 where: short stacking energy: -373.441 Base-Backbone interact. energy: 0.641 local terms energy: -361.475975 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -71.012 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -105.492 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1228.269956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.269956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.254343 (E_RNA) where: Base-Base interactions energy: -870.853 where: short stacking energy: -349.143 Base-Backbone interact. energy: -1.717 local terms energy: -356.684940 where: bonds (distance) C4'-P energy: -72.582 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -80.083 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -93.915 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1169.313695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.313695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.888471 (E_RNA) where: Base-Base interactions energy: -838.395 where: short stacking energy: -332.759 Base-Backbone interact. energy: -1.346 local terms energy: -330.147601 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -74.568 flat angles P-C4'-P energy: -47.750 tors. eta vs tors. theta energy: -97.542 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -941.529547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.529547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.687601 (E_RNA) where: Base-Base interactions energy: -661.543 where: short stacking energy: -261.658 Base-Backbone interact. energy: 0.220 local terms energy: -286.364853 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -71.072 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1009.483560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.483560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.122410 (E_RNA) where: Base-Base interactions energy: -721.367 where: short stacking energy: -276.430 Base-Backbone interact. energy: 1.569 local terms energy: -296.323727 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -78.958 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1441.988858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.988858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.248642 (E_RNA) where: Base-Base interactions energy: -1020.185 where: short stacking energy: -453.432 Base-Backbone interact. energy: -1.771 local terms energy: -420.292343 where: bonds (distance) C4'-P energy: -73.378 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -88.914 flat angles P-C4'-P energy: -62.592 tors. eta vs tors. theta energy: -127.188 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: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1420.249011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.249011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.971437 (E_RNA) where: Base-Base interactions energy: -995.211 where: short stacking energy: -447.582 Base-Backbone interact. energy: -1.686 local terms energy: -424.074311 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -73.586 flat angles C4'-P-C4' energy: -83.447 flat angles P-C4'-P energy: -69.923 tors. eta vs tors. theta energy: -127.450 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: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1334.539190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.539190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.064934 (E_RNA) where: Base-Base interactions energy: -929.565 where: short stacking energy: -379.454 Base-Backbone interact. energy: -1.347 local terms energy: -404.153394 where: bonds (distance) C4'-P energy: -66.760 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -92.983 flat angles P-C4'-P energy: -61.402 tors. eta vs tors. theta energy: -112.817 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1328.283575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.283575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.356530 (E_RNA) where: Base-Base interactions energy: -946.427 where: short stacking energy: -398.668 Base-Backbone interact. energy: -0.406 local terms energy: -382.524043 where: bonds (distance) C4'-P energy: -65.817 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -86.508 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -109.330 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1280.938201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.938201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.860792 (E_RNA) where: Base-Base interactions energy: -900.037 where: short stacking energy: -381.047 Base-Backbone interact. energy: -2.248 local terms energy: -379.575582 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -72.205 flat angles C4'-P-C4' energy: -81.035 flat angles P-C4'-P energy: -50.924 tors. eta vs tors. theta energy: -107.196 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1284.075247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.075247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.379804 (E_RNA) where: Base-Base interactions energy: -930.764 where: short stacking energy: -375.943 Base-Backbone interact. energy: -2.110 local terms energy: -351.505237 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -70.454 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -107.228 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1208.624272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.624272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.324518 (E_RNA) where: Base-Base interactions energy: -833.274 where: short stacking energy: -362.141 Base-Backbone interact. energy: -0.260 local terms energy: -375.789911 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -78.701 flat angles P-C4'-P energy: -61.065 tors. eta vs tors. theta energy: -111.920 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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1164.364117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.364117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.160956 (E_RNA) where: Base-Base interactions energy: -824.751 where: short stacking energy: -327.863 Base-Backbone interact. energy: -2.082 local terms energy: -338.328446 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -70.688 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -88.487 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: 45 Temperature: 1.300000 Total energy: -900.412217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.412217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.500535 (E_RNA) where: Base-Base interactions energy: -619.838 where: short stacking energy: -258.681 Base-Backbone interact. energy: -2.298 local terms energy: -290.364654 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -67.393 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 12.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -976.177416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.177416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.863494 (E_RNA) where: Base-Base interactions energy: -673.608 where: short stacking energy: -270.911 Base-Backbone interact. energy: -0.201 local terms energy: -313.054677 where: bonds (distance) C4'-P energy: -67.739 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -74.235 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1436.402104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.402104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.604608 (E_RNA) where: Base-Base interactions energy: -1000.497 where: short stacking energy: -443.637 Base-Backbone interact. energy: -0.967 local terms energy: -435.141033 where: bonds (distance) C4'-P energy: -75.764 bonds (distance) P-C4' energy: -74.264 flat angles C4'-P-C4' energy: -86.766 flat angles P-C4'-P energy: -63.901 tors. eta vs tors. theta energy: -134.446 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1415.400962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.400962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.746525 (E_RNA) where: Base-Base interactions energy: -995.191 where: short stacking energy: -442.304 Base-Backbone interact. energy: -0.253 local terms energy: -420.302916 where: bonds (distance) C4'-P energy: -72.008 bonds (distance) P-C4' energy: -77.731 flat angles C4'-P-C4' energy: -87.877 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -129.592 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: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1374.557295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.557295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.078751 (E_RNA) where: Base-Base interactions energy: -959.665 where: short stacking energy: -418.655 Base-Backbone interact. energy: -1.591 local terms energy: -413.823268 where: bonds (distance) C4'-P energy: -73.142 bonds (distance) P-C4' energy: -72.587 flat angles C4'-P-C4' energy: -86.934 flat angles P-C4'-P energy: -58.268 tors. eta vs tors. theta energy: -122.893 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1314.242040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.242040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.351793 (E_RNA) where: Base-Base interactions energy: -928.005 where: short stacking energy: -405.208 Base-Backbone interact. energy: -3.051 local terms energy: -384.295428 where: bonds (distance) C4'-P energy: -72.419 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -80.352 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -113.820 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1258.692919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.692919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.527532 (E_RNA) where: Base-Base interactions energy: -881.205 where: short stacking energy: -370.738 Base-Backbone interact. energy: -2.280 local terms energy: -376.043038 where: bonds (distance) C4'-P energy: -68.169 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -86.538 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -108.014 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1257.283562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.283562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.129992 (E_RNA) where: Base-Base interactions energy: -889.309 where: short stacking energy: -370.979 Base-Backbone interact. energy: -1.542 local terms energy: -367.279003 where: bonds (distance) C4'-P energy: -64.588 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -83.279 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -101.514 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1193.712145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.712145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.477712 (E_RNA) where: Base-Base interactions energy: -849.774 where: short stacking energy: -351.088 Base-Backbone interact. energy: -2.555 local terms energy: -342.149509 where: bonds (distance) C4'-P energy: -70.314 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -100.181 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1158.048951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.048951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.920774 (E_RNA) where: Base-Base interactions energy: -824.038 where: short stacking energy: -353.079 Base-Backbone interact. energy: 1.378 local terms energy: -336.261074 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -68.789 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -100.912 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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -969.860786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.860786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.924234 (E_RNA) where: Base-Base interactions energy: -686.745 where: short stacking energy: -289.671 Base-Backbone interact. energy: -0.767 local terms energy: -285.411808 where: bonds (distance) C4'-P energy: -62.275 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -75.165 Dist. restrs. and SS energy: 3.063 (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: 46 Temperature: 1.350000 Total energy: -927.749849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.749849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.656805 (E_RNA) where: Base-Base interactions energy: -661.477 where: short stacking energy: -260.045 Base-Backbone interact. energy: -1.285 local terms energy: -276.894605 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1443.358325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.358325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.510196 (E_RNA) where: Base-Base interactions energy: -1009.562 where: short stacking energy: -448.934 Base-Backbone interact. energy: -0.962 local terms energy: -432.985949 where: bonds (distance) C4'-P energy: -76.477 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -88.006 flat angles P-C4'-P energy: -63.115 tors. eta vs tors. theta energy: -135.183 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1419.490214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.490214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.665520 (E_RNA) where: Base-Base interactions energy: -991.365 where: short stacking energy: -441.044 Base-Backbone interact. energy: 1.995 local terms energy: -430.295617 where: bonds (distance) C4'-P energy: -73.818 bonds (distance) P-C4' energy: -77.731 flat angles C4'-P-C4' energy: -85.408 flat angles P-C4'-P energy: -65.462 tors. eta vs tors. theta energy: -127.878 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: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1367.805899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.805899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.360576 (E_RNA) where: Base-Base interactions energy: -965.780 where: short stacking energy: -412.693 Base-Backbone interact. energy: -1.234 local terms energy: -401.346788 where: bonds (distance) C4'-P energy: -72.708 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -88.981 flat angles P-C4'-P energy: -48.319 tors. eta vs tors. theta energy: -123.262 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1313.890113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.890113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.307211 (E_RNA) where: Base-Base interactions energy: -921.525 where: short stacking energy: -393.918 Base-Backbone interact. energy: -1.344 local terms energy: -393.438432 where: bonds (distance) C4'-P energy: -67.234 bonds (distance) P-C4' energy: -79.443 flat angles C4'-P-C4' energy: -80.156 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -113.457 Dist. restrs. and SS energy: 2.417 (S_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: 47 Temperature: 1.100000 Total energy: -1302.373433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.373433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.025168 (E_RNA) where: Base-Base interactions energy: -920.404 where: short stacking energy: -386.743 Base-Backbone interact. energy: 1.554 local terms energy: -384.175288 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -88.224 flat angles P-C4'-P energy: -61.883 tors. eta vs tors. theta energy: -108.122 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: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1223.861491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.861491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.696429 (E_RNA) where: Base-Base interactions energy: -890.926 where: short stacking energy: -370.368 Base-Backbone interact. energy: -1.773 local terms energy: -331.997224 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -75.177 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -93.889 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1205.052223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.052223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.167210 (E_RNA) where: Base-Base interactions energy: -861.132 where: short stacking energy: -353.182 Base-Backbone interact. energy: -1.903 local terms energy: -343.132325 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -74.426 flat angles P-C4'-P energy: -54.396 tors. eta vs tors. theta energy: -95.723 Dist. restrs. and SS energy: 1.115 (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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1123.226858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.226858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.465472 (E_RNA) where: Base-Base interactions energy: -774.014 where: short stacking energy: -322.385 Base-Backbone interact. energy: -0.907 local terms energy: -349.544758 where: bonds (distance) C4'-P energy: -70.585 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -85.388 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -86.180 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -956.081446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.081446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.879679 (E_RNA) where: Base-Base interactions energy: -656.031 where: short stacking energy: -278.196 Base-Backbone interact. energy: 0.321 local terms energy: -302.170316 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -71.662 flat angles C4'-P-C4' energy: -64.817 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -74.072 Dist. restrs. and SS energy: 1.798 (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: 47 Temperature: 1.350000 Total energy: -907.072656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.072656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.940712 (E_RNA) where: Base-Base interactions energy: -632.836 where: short stacking energy: -255.716 Base-Backbone interact. energy: 0.904 local terms energy: -278.009012 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1440.100610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.100610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.253902 (E_RNA) where: Base-Base interactions energy: -1009.284 where: short stacking energy: -436.875 Base-Backbone interact. energy: -1.753 local terms energy: -429.217232 where: bonds (distance) C4'-P energy: -80.596 bonds (distance) P-C4' energy: -80.408 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -55.359 tors. eta vs tors. theta energy: -125.985 Dist. restrs. and SS energy: 0.153 (S_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: 48 Temperature: 0.950000 Total energy: -1407.121719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.121719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.701433 (E_RNA) where: Base-Base interactions energy: -964.247 where: short stacking energy: -424.511 Base-Backbone interact. energy: -2.368 local terms energy: -441.086184 where: bonds (distance) C4'-P energy: -81.760 bonds (distance) P-C4' energy: -78.393 flat angles C4'-P-C4' energy: -89.120 flat angles P-C4'-P energy: -66.446 tors. eta vs tors. theta energy: -125.367 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1360.818192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.818192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.200445 (E_RNA) where: Base-Base interactions energy: -961.225 where: short stacking energy: -400.332 Base-Backbone interact. energy: -3.117 local terms energy: -396.858987 where: bonds (distance) C4'-P energy: -76.179 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -83.052 flat angles P-C4'-P energy: -60.266 tors. eta vs tors. theta energy: -113.787 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1329.144968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.144968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.155971 (E_RNA) where: Base-Base interactions energy: -929.467 where: short stacking energy: -406.595 Base-Backbone interact. energy: -1.285 local terms energy: -399.404018 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -80.112 flat angles C4'-P-C4' energy: -83.204 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -115.686 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: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1302.551762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.551762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.407444 (E_RNA) where: Base-Base interactions energy: -925.988 where: short stacking energy: -384.100 Base-Backbone interact. energy: -0.074 local terms energy: -377.345099 where: bonds (distance) C4'-P energy: -73.847 bonds (distance) P-C4' energy: -77.032 flat angles C4'-P-C4' energy: -71.540 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -106.435 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: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1217.236463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.236463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.247274 (E_RNA) where: Base-Base interactions energy: -849.197 where: short stacking energy: -354.317 Base-Backbone interact. energy: -0.182 local terms energy: -368.868324 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -79.320 flat angles C4'-P-C4' energy: -85.495 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -90.205 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1214.083089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.083089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.285753 (E_RNA) where: Base-Base interactions energy: -850.764 where: short stacking energy: -355.335 Base-Backbone interact. energy: -0.908 local terms energy: -363.614430 where: bonds (distance) C4'-P energy: -65.562 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -57.143 tors. eta vs tors. theta energy: -96.912 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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1120.868416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.868416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.750268 (E_RNA) where: Base-Base interactions energy: -797.643 where: short stacking energy: -323.275 Base-Backbone interact. energy: 1.817 local terms energy: -325.923660 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -89.106 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -971.701917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.701917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.419208 (E_RNA) where: Base-Base interactions energy: -679.690 where: short stacking energy: -272.413 Base-Backbone interact. energy: -1.599 local terms energy: -292.130675 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -77.307 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: 1.717 (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: 48 Temperature: 1.350000 Total energy: -922.058781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.058781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.778786 (E_RNA) where: Base-Base interactions energy: -636.343 where: short stacking energy: -270.963 Base-Backbone interact. energy: -0.791 local terms energy: -294.644973 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 9.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1433.636583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.636583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.097049 (E_RNA) where: Base-Base interactions energy: -1006.749 where: short stacking energy: -436.693 Base-Backbone interact. energy: -1.053 local terms energy: -426.294766 where: bonds (distance) C4'-P energy: -68.036 bonds (distance) P-C4' energy: -77.082 flat angles C4'-P-C4' energy: -86.613 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -129.529 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1401.146729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.146729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.786975 (E_RNA) where: Base-Base interactions energy: -987.154 where: short stacking energy: -451.613 Base-Backbone interact. energy: -1.490 local terms energy: -413.142539 where: bonds (distance) C4'-P energy: -65.316 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -85.376 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -127.732 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: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1354.085998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.085998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.238077 (E_RNA) where: Base-Base interactions energy: -955.016 where: short stacking energy: -418.812 Base-Backbone interact. energy: 1.712 local terms energy: -400.933714 where: bonds (distance) C4'-P energy: -70.996 bonds (distance) P-C4' energy: -73.140 flat angles C4'-P-C4' energy: -76.873 flat angles P-C4'-P energy: -56.001 tors. eta vs tors. theta energy: -123.923 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1323.841830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.841830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.420492 (E_RNA) where: Base-Base interactions energy: -958.012 where: short stacking energy: -403.541 Base-Backbone interact. energy: 1.042 local terms energy: -367.449594 where: bonds (distance) C4'-P energy: -67.504 bonds (distance) P-C4' energy: -60.683 flat angles C4'-P-C4' energy: -71.916 flat angles P-C4'-P energy: -53.914 tors. eta vs tors. theta energy: -113.432 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1339.606665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.606665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.573609 (E_RNA) where: Base-Base interactions energy: -953.981 where: short stacking energy: -399.356 Base-Backbone interact. energy: -0.096 local terms energy: -386.495995 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -79.721 flat angles C4'-P-C4' energy: -85.957 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -115.326 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1188.589628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.589628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.298316 (E_RNA) where: Base-Base interactions energy: -854.179 where: short stacking energy: -364.495 Base-Backbone interact. energy: 3.715 local terms energy: -338.833416 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -67.008 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -101.432 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1169.686142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.686142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.141882 (E_RNA) where: Base-Base interactions energy: -843.033 where: short stacking energy: -347.090 Base-Backbone interact. energy: -0.947 local terms energy: -326.161448 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -73.533 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -90.910 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1149.268009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.268009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.042151 (E_RNA) where: Base-Base interactions energy: -838.263 where: short stacking energy: -348.425 Base-Backbone interact. energy: 0.041 local terms energy: -311.820111 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -89.024 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: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -951.620796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.620796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.705896 (E_RNA) where: Base-Base interactions energy: -666.948 where: short stacking energy: -275.256 Base-Backbone interact. energy: 0.977 local terms energy: -287.734597 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -959.240580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.240580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.626362 (E_RNA) where: Base-Base interactions energy: -680.158 where: short stacking energy: -273.630 Base-Backbone interact. energy: -1.311 local terms energy: -282.157897 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 4.386 (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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1451.380318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.380318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.679962 (E_RNA) where: Base-Base interactions energy: -1001.700 where: short stacking energy: -455.138 Base-Backbone interact. energy: -2.195 local terms energy: -447.785397 where: bonds (distance) C4'-P energy: -84.554 bonds (distance) P-C4' energy: -77.019 flat angles C4'-P-C4' energy: -89.553 flat angles P-C4'-P energy: -62.709 tors. eta vs tors. theta energy: -133.951 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1417.991708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.991708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.353493 (E_RNA) where: Base-Base interactions energy: -1007.858 where: short stacking energy: -443.678 Base-Backbone interact. energy: 0.183 local terms energy: -410.678903 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -72.366 flat angles C4'-P-C4' energy: -86.430 flat angles P-C4'-P energy: -63.709 tors. eta vs tors. theta energy: -128.961 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: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1373.523295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.523295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.979544 (E_RNA) where: Base-Base interactions energy: -959.353 where: short stacking energy: -428.234 Base-Backbone interact. energy: -1.376 local terms energy: -413.250878 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -81.295 flat angles C4'-P-C4' energy: -89.814 flat angles P-C4'-P energy: -55.262 tors. eta vs tors. theta energy: -122.714 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: 50 Temperature: 1.050000 Total energy: -1312.296093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.296093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.834460 (E_RNA) where: Base-Base interactions energy: -912.256 where: short stacking energy: -378.370 Base-Backbone interact. energy: -0.527 local terms energy: -401.051476 where: bonds (distance) C4'-P energy: -72.508 bonds (distance) P-C4' energy: -73.932 flat angles C4'-P-C4' energy: -74.044 flat angles P-C4'-P energy: -61.235 tors. eta vs tors. theta energy: -119.332 Dist. restrs. and SS energy: 1.538 (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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1282.868567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.868567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.536215 (E_RNA) where: Base-Base interactions energy: -911.844 where: short stacking energy: -368.575 Base-Backbone interact. energy: 3.086 local terms energy: -374.778297 where: bonds (distance) C4'-P energy: -64.170 bonds (distance) P-C4' energy: -78.150 flat angles C4'-P-C4' energy: -81.857 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -107.142 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1255.349450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.349450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.974532 (E_RNA) where: Base-Base interactions energy: -905.047 where: short stacking energy: -381.749 Base-Backbone interact. energy: -0.501 local terms energy: -350.427433 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -70.194 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -108.609 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: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1193.617075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.617075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.472390 (E_RNA) where: Base-Base interactions energy: -846.457 where: short stacking energy: -356.849 Base-Backbone interact. energy: 0.434 local terms energy: -348.448887 where: bonds (distance) C4'-P energy: -63.683 bonds (distance) P-C4' energy: -61.556 flat angles C4'-P-C4' energy: -77.806 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -102.854 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1152.974670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.974670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.602674 (E_RNA) where: Base-Base interactions energy: -840.894 where: short stacking energy: -337.674 Base-Backbone interact. energy: -1.020 local terms energy: -311.688769 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -91.341 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: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -977.040155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.040155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.355899 (E_RNA) where: Base-Base interactions energy: -699.408 where: short stacking energy: -279.653 Base-Backbone interact. energy: -0.621 local terms energy: -279.326615 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: 2.316 (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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -953.009286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.009286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.545095 (E_RNA) where: Base-Base interactions energy: -647.353 where: short stacking energy: -260.287 Base-Backbone interact. energy: 3.186 local terms energy: -312.377884 where: bonds (distance) C4'-P energy: -61.679 bonds (distance) P-C4' energy: -73.398 flat angles C4'-P-C4' energy: -72.363 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1449.216187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.216187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.108783 (E_RNA) where: Base-Base interactions energy: -1012.669 where: short stacking energy: -431.080 Base-Backbone interact. energy: -1.496 local terms energy: -435.943820 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -79.858 flat angles C4'-P-C4' energy: -90.477 flat angles P-C4'-P energy: -58.892 tors. eta vs tors. theta energy: -134.815 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1409.132122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.132122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.384982 (E_RNA) where: Base-Base interactions energy: -989.853 where: short stacking energy: -416.812 Base-Backbone interact. energy: -2.252 local terms energy: -417.280250 where: bonds (distance) C4'-P energy: -78.136 bonds (distance) P-C4' energy: -73.767 flat angles C4'-P-C4' energy: -92.520 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -120.698 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1389.339489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.339489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.116105 (E_RNA) where: Base-Base interactions energy: -978.838 where: short stacking energy: -432.739 Base-Backbone interact. energy: -1.145 local terms energy: -410.132730 where: bonds (distance) C4'-P energy: -73.261 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -85.138 flat angles P-C4'-P energy: -55.877 tors. eta vs tors. theta energy: -122.850 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1357.621530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.621530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.308953 (E_RNA) where: Base-Base interactions energy: -950.850 where: short stacking energy: -397.510 Base-Backbone interact. energy: -2.434 local terms energy: -406.024410 where: bonds (distance) C4'-P energy: -82.444 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -85.938 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -110.852 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1336.629962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.629962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.244170 (E_RNA) where: Base-Base interactions energy: -961.348 where: short stacking energy: -392.660 Base-Backbone interact. energy: -2.790 local terms energy: -373.106042 where: bonds (distance) C4'-P energy: -69.433 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -112.886 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1241.135662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.135662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.829100 (E_RNA) where: Base-Base interactions energy: -884.675 where: short stacking energy: -380.398 Base-Backbone interact. energy: 3.626 local terms energy: -360.780190 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -72.044 flat angles C4'-P-C4' energy: -75.782 flat angles P-C4'-P energy: -52.687 tors. eta vs tors. theta energy: -97.043 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1193.576290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.576290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.770442 (E_RNA) where: Base-Base interactions energy: -845.998 where: short stacking energy: -342.673 Base-Backbone interact. energy: -1.508 local terms energy: -347.264450 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -78.197 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -96.894 Dist. restrs. and SS energy: 1.194 (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: 51 Temperature: 1.250000 Total energy: -1190.278317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.278317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.292609 (E_RNA) where: Base-Base interactions energy: -845.642 where: short stacking energy: -345.721 Base-Backbone interact. energy: -0.243 local terms energy: -345.407414 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -105.065 Dist. restrs. and SS energy: 1.014 (S_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: -1015.416010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.416010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.540385 (E_RNA) where: Base-Base interactions energy: -728.117 where: short stacking energy: -283.812 Base-Backbone interact. energy: 0.835 local terms energy: -291.258181 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -67.480 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -73.701 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -980.510052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.510052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.164688 (E_RNA) where: Base-Base interactions energy: -698.274 where: short stacking energy: -282.320 Base-Backbone interact. energy: 8.675 local terms energy: -292.565204 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -81.061 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -69.621 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: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1446.829330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.829330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.120705 (E_RNA) where: Base-Base interactions energy: -1019.347 where: short stacking energy: -447.885 Base-Backbone interact. energy: -1.158 local terms energy: -426.615682 where: bonds (distance) C4'-P energy: -74.565 bonds (distance) P-C4' energy: -80.119 flat angles C4'-P-C4' energy: -89.857 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -128.563 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1419.667384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.667384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.092973 (E_RNA) where: Base-Base interactions energy: -997.492 where: short stacking energy: -427.723 Base-Backbone interact. energy: -2.376 local terms energy: -420.224974 where: bonds (distance) C4'-P energy: -73.126 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -92.695 flat angles P-C4'-P energy: -55.593 tors. eta vs tors. theta energy: -122.001 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1371.308766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.308766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.759306 (E_RNA) where: Base-Base interactions energy: -948.570 where: short stacking energy: -421.190 Base-Backbone interact. energy: -1.526 local terms energy: -421.663609 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -75.100 flat angles C4'-P-C4' energy: -82.062 flat angles P-C4'-P energy: -65.218 tors. eta vs tors. theta energy: -128.825 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: 52 Temperature: 1.050000 Total energy: -1319.225006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.225006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.485918 (E_RNA) where: Base-Base interactions energy: -936.555 where: short stacking energy: -408.832 Base-Backbone interact. energy: -0.854 local terms energy: -382.077557 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -61.597 flat angles C4'-P-C4' energy: -78.775 flat angles P-C4'-P energy: -54.832 tors. eta vs tors. theta energy: -120.891 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1315.738583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.738583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.625456 (E_RNA) where: Base-Base interactions energy: -939.898 where: short stacking energy: -385.494 Base-Backbone interact. energy: 0.490 local terms energy: -377.217413 where: bonds (distance) C4'-P energy: -56.686 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -79.670 flat angles P-C4'-P energy: -57.679 tors. eta vs tors. theta energy: -109.860 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1234.108957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.108957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.791657 (E_RNA) where: Base-Base interactions energy: -869.633 where: short stacking energy: -349.405 Base-Backbone interact. energy: 2.839 local terms energy: -368.997306 where: bonds (distance) C4'-P energy: -67.555 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -73.186 flat angles P-C4'-P energy: -55.898 tors. eta vs tors. theta energy: -102.310 Dist. restrs. and SS energy: 1.683 (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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1233.236756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.236756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.144425 (E_RNA) where: Base-Base interactions energy: -860.430 where: short stacking energy: -373.462 Base-Backbone interact. energy: -0.751 local terms energy: -372.962864 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -76.820 flat angles P-C4'-P energy: -57.574 tors. eta vs tors. theta energy: -115.062 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1192.054610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.054610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.709452 (E_RNA) where: Base-Base interactions energy: -848.488 where: short stacking energy: -342.971 Base-Backbone interact. energy: -0.629 local terms energy: -343.592300 where: bonds (distance) C4'-P energy: -61.404 bonds (distance) P-C4' energy: -63.472 flat angles C4'-P-C4' energy: -77.386 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -103.112 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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -959.813148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.813148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.622334 (E_RNA) where: Base-Base interactions energy: -697.205 where: short stacking energy: -267.961 Base-Backbone interact. energy: 2.169 local terms energy: -270.585917 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -62.711 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 5.809 (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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -925.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.511543 (E_RNA) where: Base-Base interactions energy: -645.956 where: short stacking energy: -263.638 Base-Backbone interact. energy: 0.565 local terms energy: -284.121383 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -65.157 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -64.966 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1456.643417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.643417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.078495 (E_RNA) where: Base-Base interactions energy: -1035.118 where: short stacking energy: -469.614 Base-Backbone interact. energy: -1.028 local terms energy: -420.932440 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -71.573 flat angles C4'-P-C4' energy: -89.926 flat angles P-C4'-P energy: -60.134 tors. eta vs tors. theta energy: -129.985 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: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1411.188692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.188692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.421497 (E_RNA) where: Base-Base interactions energy: -989.890 where: short stacking energy: -438.106 Base-Backbone interact. energy: -1.846 local terms energy: -419.684981 where: bonds (distance) C4'-P energy: -73.906 bonds (distance) P-C4' energy: -84.786 flat angles C4'-P-C4' energy: -82.436 flat angles P-C4'-P energy: -60.917 tors. eta vs tors. theta energy: -117.640 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1387.424895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.424895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.575663 (E_RNA) where: Base-Base interactions energy: -967.801 where: short stacking energy: -431.937 Base-Backbone interact. energy: -1.041 local terms energy: -419.733776 where: bonds (distance) C4'-P energy: -73.897 bonds (distance) P-C4' energy: -75.390 flat angles C4'-P-C4' energy: -82.391 flat angles P-C4'-P energy: -63.044 tors. eta vs tors. theta energy: -125.012 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: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1334.382504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.382504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.142856 (E_RNA) where: Base-Base interactions energy: -939.127 where: short stacking energy: -411.757 Base-Backbone interact. energy: -1.198 local terms energy: -394.816972 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -80.366 flat angles C4'-P-C4' energy: -78.539 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -121.642 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1325.298291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.298291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.228729 (E_RNA) where: Base-Base interactions energy: -932.632 where: short stacking energy: -393.491 Base-Backbone interact. energy: -2.152 local terms energy: -391.444702 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -64.394 flat angles C4'-P-C4' energy: -83.899 flat angles P-C4'-P energy: -57.922 tors. eta vs tors. theta energy: -113.219 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1276.325562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.325562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.981432 (E_RNA) where: Base-Base interactions energy: -902.750 where: short stacking energy: -388.309 Base-Backbone interact. energy: -0.903 local terms energy: -373.328561 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -117.344 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1215.722202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.722202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.813160 (E_RNA) where: Base-Base interactions energy: -872.915 where: short stacking energy: -359.181 Base-Backbone interact. energy: 4.442 local terms energy: -348.339386 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -104.744 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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1196.295036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.295036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.200043 (E_RNA) where: Base-Base interactions energy: -851.599 where: short stacking energy: -351.003 Base-Backbone interact. energy: 0.891 local terms energy: -346.491773 where: bonds (distance) C4'-P energy: -67.225 bonds (distance) P-C4' energy: -65.896 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -101.133 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: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -960.538608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.538608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.410956 (E_RNA) where: Base-Base interactions energy: -693.460 where: short stacking energy: -281.970 Base-Backbone interact. energy: 9.635 local terms energy: -280.586029 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -873.850081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.850081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.157528 (E_RNA) where: Base-Base interactions energy: -604.707 where: short stacking energy: -265.189 Base-Backbone interact. energy: -1.447 local terms energy: -280.003943 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -67.908 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: 12.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1441.249259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.249259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.818645 (E_RNA) where: Base-Base interactions energy: -1007.035 where: short stacking energy: -447.014 Base-Backbone interact. energy: -1.356 local terms energy: -433.427617 where: bonds (distance) C4'-P energy: -76.854 bonds (distance) P-C4' energy: -80.244 flat angles C4'-P-C4' energy: -90.748 flat angles P-C4'-P energy: -51.210 tors. eta vs tors. theta energy: -134.372 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1419.461817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.461817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.928110 (E_RNA) where: Base-Base interactions energy: -1002.116 where: short stacking energy: -441.327 Base-Backbone interact. energy: -4.939 local terms energy: -412.873120 where: bonds (distance) C4'-P energy: -73.110 bonds (distance) P-C4' energy: -77.428 flat angles C4'-P-C4' energy: -87.971 flat angles P-C4'-P energy: -51.700 tors. eta vs tors. theta energy: -122.664 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1402.488396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.488396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.093830 (E_RNA) where: Base-Base interactions energy: -983.657 where: short stacking energy: -427.131 Base-Backbone interact. energy: -2.189 local terms energy: -417.248104 where: bonds (distance) C4'-P energy: -75.362 bonds (distance) P-C4' energy: -71.489 flat angles C4'-P-C4' energy: -89.216 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -126.871 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1333.160447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.160447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.772926 (E_RNA) where: Base-Base interactions energy: -917.529 where: short stacking energy: -406.122 Base-Backbone interact. energy: -1.512 local terms energy: -414.731858 where: bonds (distance) C4'-P energy: -79.280 bonds (distance) P-C4' energy: -82.004 flat angles C4'-P-C4' energy: -79.178 flat angles P-C4'-P energy: -57.752 tors. eta vs tors. theta energy: -116.518 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: 54 Temperature: 1.100000 Total energy: -1288.197935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.197935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.253208 (E_RNA) where: Base-Base interactions energy: -926.306 where: short stacking energy: -391.750 Base-Backbone interact. energy: -1.871 local terms energy: -361.075375 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -83.633 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -113.573 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1254.702227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.702227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.800914 (E_RNA) where: Base-Base interactions energy: -883.839 where: short stacking energy: -380.663 Base-Backbone interact. energy: -1.209 local terms energy: -370.753113 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -83.829 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -116.497 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1215.454241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.454241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.117843 (E_RNA) where: Base-Base interactions energy: -891.013 where: short stacking energy: -360.623 Base-Backbone interact. energy: 1.409 local terms energy: -326.514090 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -98.743 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: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1178.888846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.888846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.538216 (E_RNA) where: Base-Base interactions energy: -850.962 where: short stacking energy: -350.036 Base-Backbone interact. energy: 2.100 local terms energy: -331.677025 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -74.867 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -103.206 Dist. restrs. and SS energy: 1.649 (S_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: -974.204846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.204846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.742776 (E_RNA) where: Base-Base interactions energy: -684.342 where: short stacking energy: -295.589 Base-Backbone interact. energy: 3.696 local terms energy: -304.096508 where: bonds (distance) C4'-P energy: -70.063 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -899.261708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.261708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.424545 (E_RNA) where: Base-Base interactions energy: -613.352 where: short stacking energy: -261.271 Base-Backbone interact. energy: 3.760 local terms energy: -293.832936 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -47.895 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1445.488801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.488801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.251227 (E_RNA) where: Base-Base interactions energy: -1010.892 where: short stacking energy: -450.190 Base-Backbone interact. energy: -1.299 local terms energy: -434.060769 where: bonds (distance) C4'-P energy: -78.610 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -83.329 flat angles P-C4'-P energy: -59.006 tors. eta vs tors. theta energy: -138.857 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: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1418.848567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.848567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.357435 (E_RNA) where: Base-Base interactions energy: -992.642 where: short stacking energy: -439.481 Base-Backbone interact. energy: -0.921 local terms energy: -425.794256 where: bonds (distance) C4'-P energy: -75.614 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -89.305 flat angles P-C4'-P energy: -59.885 tors. eta vs tors. theta energy: -130.355 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: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1403.262136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.262136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.620948 (E_RNA) where: Base-Base interactions energy: -971.221 where: short stacking energy: -416.192 Base-Backbone interact. energy: -0.943 local terms energy: -431.456641 where: bonds (distance) C4'-P energy: -85.484 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -85.643 flat angles P-C4'-P energy: -63.751 tors. eta vs tors. theta energy: -130.538 Dist. restrs. and SS energy: 0.359 (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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1332.547022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.547022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.937472 (E_RNA) where: Base-Base interactions energy: -944.169 where: short stacking energy: -414.704 Base-Backbone interact. energy: -1.017 local terms energy: -387.751287 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -74.698 flat angles C4'-P-C4' energy: -80.375 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -120.597 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1306.856463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.856463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.299587 (E_RNA) where: Base-Base interactions energy: -912.542 where: short stacking energy: -378.632 Base-Backbone interact. energy: -2.814 local terms energy: -391.944317 where: bonds (distance) C4'-P energy: -70.483 bonds (distance) P-C4' energy: -79.555 flat angles C4'-P-C4' energy: -78.917 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -115.675 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1269.949016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.949016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.844171 (E_RNA) where: Base-Base interactions energy: -908.919 where: short stacking energy: -382.966 Base-Backbone interact. energy: 0.519 local terms energy: -362.444339 where: bonds (distance) C4'-P energy: -67.444 bonds (distance) P-C4' energy: -66.596 flat angles C4'-P-C4' energy: -78.260 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -112.181 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: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1200.448643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.448643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.114360 (E_RNA) where: Base-Base interactions energy: -862.654 where: short stacking energy: -376.612 Base-Backbone interact. energy: -0.309 local terms energy: -338.150543 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -74.832 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -102.035 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1194.598462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.598462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.454715 (E_RNA) where: Base-Base interactions energy: -848.340 where: short stacking energy: -352.199 Base-Backbone interact. energy: 2.908 local terms energy: -350.022500 where: bonds (distance) C4'-P energy: -66.013 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -70.450 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -101.801 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: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -952.093457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.093457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.902990 (E_RNA) where: Base-Base interactions energy: -653.595 where: short stacking energy: -262.858 Base-Backbone interact. energy: -1.811 local terms energy: -303.497059 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -73.005 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -892.446974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.446974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.763232 (E_RNA) where: Base-Base interactions energy: -620.752 where: short stacking energy: -260.019 Base-Backbone interact. energy: 2.547 local terms energy: -277.558426 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 3.316 (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: 56 Temperature: 0.900000 Total energy: -1427.776241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.776241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.157402 (E_RNA) where: Base-Base interactions energy: -993.705 where: short stacking energy: -438.723 Base-Backbone interact. energy: -1.047 local terms energy: -433.405475 where: bonds (distance) C4'-P energy: -70.819 bonds (distance) P-C4' energy: -75.688 flat angles C4'-P-C4' energy: -89.981 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -132.664 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1418.549598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.549598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.790412 (E_RNA) where: Base-Base interactions energy: -999.123 where: short stacking energy: -429.432 Base-Backbone interact. energy: -1.987 local terms energy: -417.681138 where: bonds (distance) C4'-P energy: -76.056 bonds (distance) P-C4' energy: -66.319 flat angles C4'-P-C4' energy: -90.910 flat angles P-C4'-P energy: -62.541 tors. eta vs tors. theta energy: -121.854 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1388.759170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.759170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.650867 (E_RNA) where: Base-Base interactions energy: -970.286 where: short stacking energy: -420.348 Base-Backbone interact. energy: -1.670 local terms energy: -417.694881 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -93.242 flat angles P-C4'-P energy: -63.359 tors. eta vs tors. theta energy: -124.117 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1346.388235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.388235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.734144 (E_RNA) where: Base-Base interactions energy: -924.536 where: short stacking energy: -412.204 Base-Backbone interact. energy: 0.274 local terms energy: -422.472380 where: bonds (distance) C4'-P energy: -75.443 bonds (distance) P-C4' energy: -78.916 flat angles C4'-P-C4' energy: -86.309 flat angles P-C4'-P energy: -58.352 tors. eta vs tors. theta energy: -123.453 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1289.135121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.135121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.952594 (E_RNA) where: Base-Base interactions energy: -914.408 where: short stacking energy: -388.285 Base-Backbone interact. energy: -0.857 local terms energy: -375.687465 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -72.836 flat angles P-C4'-P energy: -57.041 tors. eta vs tors. theta energy: -106.774 Dist. restrs. and SS energy: 1.817 (S_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: 56 Temperature: 1.150000 Total energy: -1272.165710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.165710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.129589 (E_RNA) where: Base-Base interactions energy: -924.210 where: short stacking energy: -382.803 Base-Backbone interact. energy: -2.909 local terms energy: -346.010028 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -108.940 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1236.847181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.847181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.939202 (E_RNA) where: Base-Base interactions energy: -877.945 where: short stacking energy: -370.074 Base-Backbone interact. energy: -2.182 local terms energy: -357.812061 where: bonds (distance) C4'-P energy: -64.848 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -79.789 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -105.929 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1180.038096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.038096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.776084 (E_RNA) where: Base-Base interactions energy: -828.431 where: short stacking energy: -350.890 Base-Backbone interact. energy: -0.787 local terms energy: -351.558325 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -59.603 flat angles C4'-P-C4' energy: -85.928 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -104.371 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -940.792016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.792016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.370447 (E_RNA) where: Base-Base interactions energy: -651.691 where: short stacking energy: -264.661 Base-Backbone interact. energy: 0.477 local terms energy: -292.156973 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -70.682 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -69.135 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -861.756663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.756663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.016918 (E_RNA) where: Base-Base interactions energy: -566.185 where: short stacking energy: -240.140 Base-Backbone interact. energy: -1.325 local terms energy: -301.507713 where: bonds (distance) C4'-P energy: -62.706 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 7.260 (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: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1455.300632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.300632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.570583 (E_RNA) where: Base-Base interactions energy: -1023.205 where: short stacking energy: -448.443 Base-Backbone interact. energy: -1.630 local terms energy: -430.736124 where: bonds (distance) C4'-P energy: -69.610 bonds (distance) P-C4' energy: -80.630 flat angles C4'-P-C4' energy: -88.318 flat angles P-C4'-P energy: -63.308 tors. eta vs tors. theta energy: -128.870 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: 57 Temperature: 0.950000 Total energy: -1419.663830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.663830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.671278 (E_RNA) where: Base-Base interactions energy: -1000.278 where: short stacking energy: -435.387 Base-Backbone interact. energy: -0.792 local terms energy: -419.602051 where: bonds (distance) C4'-P energy: -79.967 bonds (distance) P-C4' energy: -73.923 flat angles C4'-P-C4' energy: -82.311 flat angles P-C4'-P energy: -57.502 tors. eta vs tors. theta energy: -125.899 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: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1381.483981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.483981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.193165 (E_RNA) where: Base-Base interactions energy: -986.205 where: short stacking energy: -415.179 Base-Backbone interact. energy: -1.166 local terms energy: -394.822673 where: bonds (distance) C4'-P energy: -64.113 bonds (distance) P-C4' energy: -77.888 flat angles C4'-P-C4' energy: -81.173 flat angles P-C4'-P energy: -56.128 tors. eta vs tors. theta energy: -115.521 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1352.555034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.555034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.948652 (E_RNA) where: Base-Base interactions energy: -948.190 where: short stacking energy: -405.075 Base-Backbone interact. energy: -1.045 local terms energy: -403.713922 where: bonds (distance) C4'-P energy: -71.319 bonds (distance) P-C4' energy: -80.314 flat angles C4'-P-C4' energy: -84.583 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -118.907 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1282.361217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.361217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.132954 (E_RNA) where: Base-Base interactions energy: -874.102 where: short stacking energy: -381.228 Base-Backbone interact. energy: -1.170 local terms energy: -407.861299 where: bonds (distance) C4'-P energy: -85.139 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -85.698 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -111.715 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: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1250.121109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.121109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.576186 (E_RNA) where: Base-Base interactions energy: -892.375 where: short stacking energy: -370.462 Base-Backbone interact. energy: -1.177 local terms energy: -357.024766 where: bonds (distance) C4'-P energy: -64.515 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -85.881 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -104.552 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1199.450961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.450961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.182076 (E_RNA) where: Base-Base interactions energy: -861.306 where: short stacking energy: -364.207 Base-Backbone interact. energy: 3.569 local terms energy: -342.444924 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -83.241 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -92.039 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1140.794984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.794984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.351451 (E_RNA) where: Base-Base interactions energy: -793.782 where: short stacking energy: -337.388 Base-Backbone interact. energy: -1.040 local terms energy: -347.529741 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -59.950 flat angles C4'-P-C4' energy: -79.079 flat angles P-C4'-P energy: -60.236 tors. eta vs tors. theta energy: -92.906 Dist. restrs. and SS energy: 1.556 (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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -962.641955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.641955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.185032 (E_RNA) where: Base-Base interactions energy: -672.437 where: short stacking energy: -274.964 Base-Backbone interact. energy: 5.802 local terms energy: -307.549749 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -76.078 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 11.543 (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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -894.256139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.256139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.283839 (E_RNA) where: Base-Base interactions energy: -633.049 where: short stacking energy: -274.549 Base-Backbone interact. energy: 2.836 local terms energy: -269.070857 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1446.819469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.819469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.988392 (E_RNA) where: Base-Base interactions energy: -1013.200 where: short stacking energy: -434.935 Base-Backbone interact. energy: -0.452 local terms energy: -434.336849 where: bonds (distance) C4'-P energy: -76.488 bonds (distance) P-C4' energy: -76.916 flat angles C4'-P-C4' energy: -89.342 flat angles P-C4'-P energy: -61.917 tors. eta vs tors. theta energy: -129.674 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1400.462608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.462608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.869788 (E_RNA) where: Base-Base interactions energy: -981.912 where: short stacking energy: -436.851 Base-Backbone interact. energy: -0.930 local terms energy: -418.028354 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -93.574 flat angles P-C4'-P energy: -62.725 tors. eta vs tors. theta energy: -132.340 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1386.028680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.028680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.894209 (E_RNA) where: Base-Base interactions energy: -953.379 where: short stacking energy: -414.956 Base-Backbone interact. energy: -2.974 local terms energy: -430.541055 where: bonds (distance) C4'-P energy: -74.204 bonds (distance) P-C4' energy: -80.214 flat angles C4'-P-C4' energy: -92.241 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -124.559 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1336.673690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.673690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.224641 (E_RNA) where: Base-Base interactions energy: -954.124 where: short stacking energy: -422.187 Base-Backbone interact. energy: -1.134 local terms energy: -381.966919 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -62.487 flat angles C4'-P-C4' energy: -80.753 flat angles P-C4'-P energy: -55.648 tors. eta vs tors. theta energy: -116.233 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1289.821903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.821903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.315382 (E_RNA) where: Base-Base interactions energy: -936.217 where: short stacking energy: -391.544 Base-Backbone interact. energy: -1.405 local terms energy: -352.693368 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -70.350 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -52.559 tors. eta vs tors. theta energy: -102.413 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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1237.383495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.383495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.524009 (E_RNA) where: Base-Base interactions energy: -851.856 where: short stacking energy: -361.353 Base-Backbone interact. energy: -2.951 local terms energy: -384.716964 where: bonds (distance) C4'-P energy: -65.645 bonds (distance) P-C4' energy: -83.488 flat angles C4'-P-C4' energy: -75.447 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -110.563 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1240.377390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.377390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.045927 (E_RNA) where: Base-Base interactions energy: -880.219 where: short stacking energy: -375.416 Base-Backbone interact. energy: -0.752 local terms energy: -360.074705 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -68.838 flat angles C4'-P-C4' energy: -81.886 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -120.397 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1175.124156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.124156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.137649 (E_RNA) where: Base-Base interactions energy: -840.288 where: short stacking energy: -358.619 Base-Backbone interact. energy: 0.123 local terms energy: -335.973024 where: bonds (distance) C4'-P energy: -67.902 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -98.420 Dist. restrs. and SS energy: 1.013 (S_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: -935.529656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.529656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.183745 (E_RNA) where: Base-Base interactions energy: -664.858 where: short stacking energy: -271.633 Base-Backbone interact. energy: -0.495 local terms energy: -276.830689 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 6.654 (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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -896.805218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.805218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.153524 (E_RNA) where: Base-Base interactions energy: -617.919 where: short stacking energy: -236.311 Base-Backbone interact. energy: 5.431 local terms energy: -288.665516 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1451.934637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.934637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.164406 (E_RNA) where: Base-Base interactions energy: -1019.257 where: short stacking energy: -433.417 Base-Backbone interact. energy: 8.630 local terms energy: -441.536974 where: bonds (distance) C4'-P energy: -83.670 bonds (distance) P-C4' energy: -80.672 flat angles C4'-P-C4' energy: -84.884 flat angles P-C4'-P energy: -59.664 tors. eta vs tors. theta energy: -132.647 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1397.520051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.520051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.914215 (E_RNA) where: Base-Base interactions energy: -977.162 where: short stacking energy: -422.596 Base-Backbone interact. energy: -2.081 local terms energy: -418.671836 where: bonds (distance) C4'-P energy: -73.669 bonds (distance) P-C4' energy: -78.556 flat angles C4'-P-C4' energy: -86.570 flat angles P-C4'-P energy: -47.592 tors. eta vs tors. theta energy: -132.284 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1384.519560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.519560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.200336 (E_RNA) where: Base-Base interactions energy: -960.097 where: short stacking energy: -420.469 Base-Backbone interact. energy: -3.589 local terms energy: -421.514416 where: bonds (distance) C4'-P energy: -72.081 bonds (distance) P-C4' energy: -68.947 flat angles C4'-P-C4' energy: -86.958 flat angles P-C4'-P energy: -66.787 tors. eta vs tors. theta energy: -126.742 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1358.016351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.453301 (E_RNA) where: Base-Base interactions energy: -961.171 where: short stacking energy: -395.916 Base-Backbone interact. energy: -1.126 local terms energy: -396.156360 where: bonds (distance) C4'-P energy: -61.153 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -82.316 flat angles P-C4'-P energy: -65.528 tors. eta vs tors. theta energy: -116.896 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: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1263.110167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.110167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.900179 (E_RNA) where: Base-Base interactions energy: -909.442 where: short stacking energy: -381.612 Base-Backbone interact. energy: -0.625 local terms energy: -353.833143 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -53.047 tors. eta vs tors. theta energy: -102.503 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1239.750631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.750631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.642421 (E_RNA) where: Base-Base interactions energy: -877.992 where: short stacking energy: -381.217 Base-Backbone interact. energy: -1.666 local terms energy: -360.984894 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -110.984 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1224.825734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.825734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.192932 (E_RNA) where: Base-Base interactions energy: -857.793 where: short stacking energy: -352.884 Base-Backbone interact. energy: -0.519 local terms energy: -366.880938 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -106.980 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1192.763639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.763639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.247208 (E_RNA) where: Base-Base interactions energy: -848.882 where: short stacking energy: -345.210 Base-Backbone interact. energy: -0.239 local terms energy: -345.126398 where: bonds (distance) C4'-P energy: -67.961 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -91.076 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -913.749417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.749417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.992359 (E_RNA) where: Base-Base interactions energy: -620.429 where: short stacking energy: -238.131 Base-Backbone interact. energy: 8.045 local terms energy: -306.607903 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -71.819 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 5.243 (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: 59 Temperature: 1.350000 Total energy: -933.864774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.864774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.971107 (E_RNA) where: Base-Base interactions energy: -666.622 where: short stacking energy: -279.497 Base-Backbone interact. energy: 3.561 local terms energy: -275.909659 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1465.272932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.272932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.424444 (E_RNA) where: Base-Base interactions energy: -1017.974 where: short stacking energy: -438.451 Base-Backbone interact. energy: -2.970 local terms energy: -444.480159 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -83.785 flat angles C4'-P-C4' energy: -93.585 flat angles P-C4'-P energy: -65.998 tors. eta vs tors. theta energy: -127.189 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1405.675133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.675133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.613263 (E_RNA) where: Base-Base interactions energy: -987.727 where: short stacking energy: -416.598 Base-Backbone interact. energy: -1.714 local terms energy: -417.172703 where: bonds (distance) C4'-P energy: -82.493 bonds (distance) P-C4' energy: -80.850 flat angles C4'-P-C4' energy: -87.295 flat angles P-C4'-P energy: -47.010 tors. eta vs tors. theta energy: -119.525 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: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1369.229992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.229992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.751295 (E_RNA) where: Base-Base interactions energy: -943.650 where: short stacking energy: -431.006 Base-Backbone interact. energy: 2.111 local terms energy: -428.212539 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -76.202 flat angles C4'-P-C4' energy: -90.471 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -133.685 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: 60 Temperature: 1.050000 Total energy: -1329.820504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.820504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.062651 (E_RNA) where: Base-Base interactions energy: -920.899 where: short stacking energy: -386.957 Base-Backbone interact. energy: -0.862 local terms energy: -408.301229 where: bonds (distance) C4'-P energy: -67.909 bonds (distance) P-C4' energy: -77.615 flat angles C4'-P-C4' energy: -90.998 flat angles P-C4'-P energy: -53.655 tors. eta vs tors. theta energy: -118.124 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1277.629385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.629385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.054460 (E_RNA) where: Base-Base interactions energy: -910.195 where: short stacking energy: -394.153 Base-Backbone interact. energy: 1.256 local terms energy: -369.115492 where: bonds (distance) C4'-P energy: -69.462 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -108.764 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1286.899448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.899448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.471739 (E_RNA) where: Base-Base interactions energy: -930.572 where: short stacking energy: -383.558 Base-Backbone interact. energy: -1.868 local terms energy: -355.031574 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -65.360 flat angles C4'-P-C4' energy: -73.101 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -114.257 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1241.062427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.062427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.402007 (E_RNA) where: Base-Base interactions energy: -887.247 where: short stacking energy: -356.446 Base-Backbone interact. energy: -1.353 local terms energy: -352.801726 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -64.551 flat angles C4'-P-C4' energy: -78.072 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -102.266 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1187.125110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.125110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.739810 (E_RNA) where: Base-Base interactions energy: -866.294 where: short stacking energy: -364.750 Base-Backbone interact. energy: -0.582 local terms energy: -320.863759 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -95.980 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -950.731386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.731386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.220483 (E_RNA) where: Base-Base interactions energy: -668.121 where: short stacking energy: -288.602 Base-Backbone interact. energy: 2.672 local terms energy: -288.771627 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -903.064015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.064015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.009155 (E_RNA) where: Base-Base interactions energy: -622.613 where: short stacking energy: -251.944 Base-Backbone interact. energy: -3.040 local terms energy: -279.356599 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1451.931896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.931896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.292673 (E_RNA) where: Base-Base interactions energy: -1017.552 where: short stacking energy: -428.687 Base-Backbone interact. energy: -2.671 local terms energy: -432.070301 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -72.337 flat angles C4'-P-C4' energy: -94.378 flat angles P-C4'-P energy: -64.847 tors. eta vs tors. theta energy: -129.918 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: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1394.582617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.582617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.566342 (E_RNA) where: Base-Base interactions energy: -970.923 where: short stacking energy: -434.628 Base-Backbone interact. energy: -2.494 local terms energy: -422.149783 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -75.556 flat angles C4'-P-C4' energy: -90.945 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -133.935 Dist. restrs. and SS energy: 0.984 (S_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: 61 Temperature: 1.000000 Total energy: -1373.445256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.445256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.702016 (E_RNA) where: Base-Base interactions energy: -961.838 where: short stacking energy: -399.963 Base-Backbone interact. energy: -2.116 local terms energy: -409.748032 where: bonds (distance) C4'-P energy: -69.265 bonds (distance) P-C4' energy: -78.878 flat angles C4'-P-C4' energy: -81.586 flat angles P-C4'-P energy: -60.003 tors. eta vs tors. theta energy: -120.015 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1322.248357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.248357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.715797 (E_RNA) where: Base-Base interactions energy: -938.596 where: short stacking energy: -409.681 Base-Backbone interact. energy: -0.763 local terms energy: -383.356796 where: bonds (distance) C4'-P energy: -61.159 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -80.188 flat angles P-C4'-P energy: -57.950 tors. eta vs tors. theta energy: -116.876 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: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1314.530890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.530890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.990665 (E_RNA) where: Base-Base interactions energy: -932.722 where: short stacking energy: -402.489 Base-Backbone interact. energy: 0.115 local terms energy: -382.383040 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -86.330 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -127.679 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1300.924365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.924365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.840586 (E_RNA) where: Base-Base interactions energy: -938.708 where: short stacking energy: -399.923 Base-Backbone interact. energy: 0.095 local terms energy: -363.227014 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -82.380 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -109.103 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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1252.675131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.675131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.618296 (E_RNA) where: Base-Base interactions energy: -901.895 where: short stacking energy: -401.138 Base-Backbone interact. energy: -0.320 local terms energy: -351.402596 where: bonds (distance) C4'-P energy: -67.933 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -76.161 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -109.367 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: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1185.064972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.064972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.554836 (E_RNA) where: Base-Base interactions energy: -837.225 where: short stacking energy: -364.071 Base-Backbone interact. energy: 2.563 local terms energy: -350.892635 where: bonds (distance) C4'-P energy: -72.371 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -107.889 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: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -954.016793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.016793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.722161 (E_RNA) where: Base-Base interactions energy: -653.108 where: short stacking energy: -266.998 Base-Backbone interact. energy: -3.715 local terms energy: -300.898883 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -66.363 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 3.705 (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: 61 Temperature: 1.350000 Total energy: -922.368141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.368141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.610470 (E_RNA) where: Base-Base interactions energy: -614.076 where: short stacking energy: -254.228 Base-Backbone interact. energy: -0.466 local terms energy: -314.068890 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -68.887 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -67.986 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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1461.108560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.108560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.356474 (E_RNA) where: Base-Base interactions energy: -1029.797 where: short stacking energy: -440.920 Base-Backbone interact. energy: -2.501 local terms energy: -429.058684 where: bonds (distance) C4'-P energy: -81.776 bonds (distance) P-C4' energy: -69.704 flat angles C4'-P-C4' energy: -96.868 flat angles P-C4'-P energy: -55.725 tors. eta vs tors. theta energy: -124.986 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1395.695479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.695479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.974776 (E_RNA) where: Base-Base interactions energy: -976.846 where: short stacking energy: -426.717 Base-Backbone interact. energy: -1.947 local terms energy: -417.181797 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -94.596 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -127.404 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1378.306300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.306300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.865774 (E_RNA) where: Base-Base interactions energy: -967.783 where: short stacking energy: -413.009 Base-Backbone interact. energy: -1.018 local terms energy: -410.064911 where: bonds (distance) C4'-P energy: -71.293 bonds (distance) P-C4' energy: -80.427 flat angles C4'-P-C4' energy: -85.972 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -120.791 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1377.560481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.560481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.666146 (E_RNA) where: Base-Base interactions energy: -965.623 where: short stacking energy: -398.410 Base-Backbone interact. energy: -1.615 local terms energy: -410.428792 where: bonds (distance) C4'-P energy: -63.940 bonds (distance) P-C4' energy: -84.279 flat angles C4'-P-C4' energy: -83.546 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -123.823 Dist. restrs. and SS energy: 0.106 (S_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: 62 Temperature: 1.100000 Total energy: -1283.600790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.600790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.229150 (E_RNA) where: Base-Base interactions energy: -907.819 where: short stacking energy: -383.260 Base-Backbone interact. energy: -0.683 local terms energy: -375.727222 where: bonds (distance) C4'-P energy: -72.511 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -106.489 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1319.948632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.948632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.801513 (E_RNA) where: Base-Base interactions energy: -936.483 where: short stacking energy: -394.758 Base-Backbone interact. energy: -0.047 local terms energy: -384.270792 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -79.630 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -118.456 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: 62 Temperature: 1.200000 Total energy: -1253.642618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.642618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.010414 (E_RNA) where: Base-Base interactions energy: -905.643 where: short stacking energy: -392.773 Base-Backbone interact. energy: -2.397 local terms energy: -346.971008 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -85.781 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -104.160 Dist. restrs. and SS energy: 1.368 (S_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: 62 Temperature: 1.250000 Total energy: -1149.645332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.645332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.609759 (E_RNA) where: Base-Base interactions energy: -817.643 where: short stacking energy: -342.623 Base-Backbone interact. energy: -1.805 local terms energy: -332.161118 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -91.267 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -942.046072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.046072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.081276 (E_RNA) where: Base-Base interactions energy: -659.667 where: short stacking energy: -254.932 Base-Backbone interact. energy: -2.042 local terms energy: -284.372298 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -67.534 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -878.361217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.361217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.009872 (E_RNA) where: Base-Base interactions energy: -637.262 where: short stacking energy: -253.163 Base-Backbone interact. energy: 1.017 local terms energy: -247.764291 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 5.649 (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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1458.003007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.003007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.759595 (E_RNA) where: Base-Base interactions energy: -1028.589 where: short stacking energy: -443.195 Base-Backbone interact. energy: 1.228 local terms energy: -431.398853 where: bonds (distance) C4'-P energy: -81.603 bonds (distance) P-C4' energy: -68.180 flat angles C4'-P-C4' energy: -84.833 flat angles P-C4'-P energy: -63.143 tors. eta vs tors. theta energy: -133.640 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: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1440.358866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.358866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.816083 (E_RNA) where: Base-Base interactions energy: -1020.662 where: short stacking energy: -429.021 Base-Backbone interact. energy: -2.408 local terms energy: -417.746124 where: bonds (distance) C4'-P energy: -73.632 bonds (distance) P-C4' energy: -79.198 flat angles C4'-P-C4' energy: -81.479 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -127.071 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1360.074957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.074957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.450550 (E_RNA) where: Base-Base interactions energy: -982.470 where: short stacking energy: -410.207 Base-Backbone interact. energy: 1.283 local terms energy: -379.263792 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -84.450 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -113.626 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1354.690426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.690426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.243321 (E_RNA) where: Base-Base interactions energy: -954.342 where: short stacking energy: -411.157 Base-Backbone interact. energy: -1.691 local terms energy: -399.209937 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -69.299 flat angles C4'-P-C4' energy: -80.075 flat angles P-C4'-P energy: -56.705 tors. eta vs tors. theta energy: -117.156 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1292.700404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.700404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.084831 (E_RNA) where: Base-Base interactions energy: -918.689 where: short stacking energy: -380.020 Base-Backbone interact. energy: -0.847 local terms energy: -373.548597 where: bonds (distance) C4'-P energy: -69.782 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -87.190 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -109.806 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1288.730688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.529557 (E_RNA) where: Base-Base interactions energy: -928.275 where: short stacking energy: -396.564 Base-Backbone interact. energy: -1.886 local terms energy: -359.368291 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -75.436 flat angles P-C4'-P energy: -50.449 tors. eta vs tors. theta energy: -116.184 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1239.424705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.424705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.184068 (E_RNA) where: Base-Base interactions energy: -884.649 where: short stacking energy: -371.424 Base-Backbone interact. energy: 1.129 local terms energy: -356.663818 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -76.488 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -102.629 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: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1137.172613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.172613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.777399 (E_RNA) where: Base-Base interactions energy: -801.823 where: short stacking energy: -341.716 Base-Backbone interact. energy: 1.921 local terms energy: -343.875818 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -77.241 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -101.106 Dist. restrs. and SS energy: 6.605 (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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1003.328170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.328170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.135970 (E_RNA) where: Base-Base interactions energy: -708.540 where: short stacking energy: -280.507 Base-Backbone interact. energy: -3.165 local terms energy: -293.430618 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -65.049 Dist. restrs. and SS energy: 1.808 (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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -967.602807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.602807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.138066 (E_RNA) where: Base-Base interactions energy: -676.991 where: short stacking energy: -279.636 Base-Backbone interact. energy: -0.323 local terms energy: -296.823829 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1462.433368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.433368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.579954 (E_RNA) where: Base-Base interactions energy: -1023.762 where: short stacking energy: -442.309 Base-Backbone interact. energy: -0.318 local terms energy: -438.500054 where: bonds (distance) C4'-P energy: -81.978 bonds (distance) P-C4' energy: -80.203 flat angles C4'-P-C4' energy: -88.962 flat angles P-C4'-P energy: -59.622 tors. eta vs tors. theta energy: -127.736 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: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1410.606817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.606817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.871207 (E_RNA) where: Base-Base interactions energy: -991.029 where: short stacking energy: -419.253 Base-Backbone interact. energy: -1.569 local terms energy: -418.272982 where: bonds (distance) C4'-P energy: -72.838 bonds (distance) P-C4' energy: -74.358 flat angles C4'-P-C4' energy: -82.935 flat angles P-C4'-P energy: -61.816 tors. eta vs tors. theta energy: -126.326 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1372.260177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.260177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.318430 (E_RNA) where: Base-Base interactions energy: -988.231 where: short stacking energy: -412.565 Base-Backbone interact. energy: -2.086 local terms energy: -382.001408 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -62.722 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -113.668 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1350.955367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.955367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.637599 (E_RNA) where: Base-Base interactions energy: -957.193 where: short stacking energy: -411.094 Base-Backbone interact. energy: -1.280 local terms energy: -393.164854 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -74.044 flat angles C4'-P-C4' energy: -80.660 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -123.636 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: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1291.009028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.009028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.563629 (E_RNA) where: Base-Base interactions energy: -922.179 where: short stacking energy: -392.881 Base-Backbone interact. energy: -1.266 local terms energy: -368.118833 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -80.546 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -111.845 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: 64 Temperature: 1.150000 Total energy: -1244.842872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.842872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.789639 (E_RNA) where: Base-Base interactions energy: -889.562 where: short stacking energy: -361.315 Base-Backbone interact. energy: -1.031 local terms energy: -355.196849 where: bonds (distance) C4'-P energy: -62.889 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -83.371 flat angles P-C4'-P energy: -48.909 tors. eta vs tors. theta energy: -94.976 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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1248.781625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.781625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.166228 (E_RNA) where: Base-Base interactions energy: -906.424 where: short stacking energy: -388.158 Base-Backbone interact. energy: -0.879 local terms energy: -341.862978 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -67.333 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -111.390 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1163.598273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.598273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.418140 (E_RNA) where: Base-Base interactions energy: -811.100 where: short stacking energy: -348.216 Base-Backbone interact. energy: -1.826 local terms energy: -353.492054 where: bonds (distance) C4'-P energy: -63.178 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -81.057 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -100.734 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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -983.167382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.167382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.594742 (E_RNA) where: Base-Base interactions energy: -687.535 where: short stacking energy: -289.489 Base-Backbone interact. energy: -0.092 local terms energy: -301.967939 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -76.190 Dist. restrs. and SS energy: 6.427 (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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -974.225334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.225334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.530684 (E_RNA) where: Base-Base interactions energy: -669.533 where: short stacking energy: -288.179 Base-Backbone interact. energy: 2.865 local terms energy: -312.862757 where: bonds (distance) C4'-P energy: -71.204 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1442.509141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.509141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.840467 (E_RNA) where: Base-Base interactions energy: -1002.594 where: short stacking energy: -444.293 Base-Backbone interact. energy: -1.271 local terms energy: -438.974918 where: bonds (distance) C4'-P energy: -80.274 bonds (distance) P-C4' energy: -80.298 flat angles C4'-P-C4' energy: -87.698 flat angles P-C4'-P energy: -61.907 tors. eta vs tors. theta energy: -128.798 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1395.234282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.234282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.496606 (E_RNA) where: Base-Base interactions energy: -985.113 where: short stacking energy: -407.030 Base-Backbone interact. energy: -2.806 local terms energy: -407.577907 where: bonds (distance) C4'-P energy: -75.105 bonds (distance) P-C4' energy: -73.220 flat angles C4'-P-C4' energy: -87.175 flat angles P-C4'-P energy: -57.814 tors. eta vs tors. theta energy: -114.264 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1386.896224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.896224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.356158 (E_RNA) where: Base-Base interactions energy: -996.130 where: short stacking energy: -429.202 Base-Backbone interact. energy: 0.097 local terms energy: -391.323448 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -77.807 flat angles C4'-P-C4' energy: -76.704 flat angles P-C4'-P energy: -57.022 tors. eta vs tors. theta energy: -120.164 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1360.296742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.296742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.605156 (E_RNA) where: Base-Base interactions energy: -947.221 where: short stacking energy: -406.926 Base-Backbone interact. energy: -2.227 local terms energy: -411.156672 where: bonds (distance) C4'-P energy: -74.356 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -87.715 flat angles P-C4'-P energy: -54.824 tors. eta vs tors. theta energy: -124.167 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: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1292.560420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.560420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.859631 (E_RNA) where: Base-Base interactions energy: -905.631 where: short stacking energy: -385.785 Base-Backbone interact. energy: -1.577 local terms energy: -385.650920 where: bonds (distance) C4'-P energy: -66.183 bonds (distance) P-C4' energy: -73.356 flat angles C4'-P-C4' energy: -78.122 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -109.811 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: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1264.242899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.242899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.668238 (E_RNA) where: Base-Base interactions energy: -897.894 where: short stacking energy: -371.643 Base-Backbone interact. energy: -1.887 local terms energy: -364.887603 where: bonds (distance) C4'-P energy: -64.677 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -78.046 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -111.895 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1204.442509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.442509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.355924 (E_RNA) where: Base-Base interactions energy: -851.020 where: short stacking energy: -349.444 Base-Backbone interact. energy: -2.414 local terms energy: -351.921517 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -81.426 flat angles C4'-P-C4' energy: -71.481 flat angles P-C4'-P energy: -52.468 tors. eta vs tors. theta energy: -93.415 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1173.217015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.217015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.169021 (E_RNA) where: Base-Base interactions energy: -818.381 where: short stacking energy: -340.489 Base-Backbone interact. energy: -0.121 local terms energy: -355.666741 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -81.129 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -98.432 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1009.513404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.513404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.833812 (E_RNA) where: Base-Base interactions energy: -699.603 where: short stacking energy: -301.050 Base-Backbone interact. energy: 0.271 local terms energy: -311.501961 where: bonds (distance) C4'-P energy: -64.165 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: 1.320 (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: 65 Temperature: 1.350000 Total energy: -1012.069004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.069004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.283275 (E_RNA) where: Base-Base interactions energy: -730.720 where: short stacking energy: -304.344 Base-Backbone interact. energy: -1.116 local terms energy: -286.447590 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -65.278 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: 6.214 (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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1456.330995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.330995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.624879 (E_RNA) where: Base-Base interactions energy: -1015.672 where: short stacking energy: -454.301 Base-Backbone interact. energy: -1.989 local terms energy: -438.963796 where: bonds (distance) C4'-P energy: -72.513 bonds (distance) P-C4' energy: -81.578 flat angles C4'-P-C4' energy: -91.498 flat angles P-C4'-P energy: -56.637 tors. eta vs tors. theta energy: -136.739 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1399.023810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.023810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.790273 (E_RNA) where: Base-Base interactions energy: -986.051 where: short stacking energy: -403.697 Base-Backbone interact. energy: 0.176 local terms energy: -413.915559 where: bonds (distance) C4'-P energy: -76.450 bonds (distance) P-C4' energy: -68.553 flat angles C4'-P-C4' energy: -87.111 flat angles P-C4'-P energy: -59.596 tors. eta vs tors. theta energy: -122.206 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: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1361.754434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.754434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.463576 (E_RNA) where: Base-Base interactions energy: -966.801 where: short stacking energy: -413.753 Base-Backbone interact. energy: 0.731 local terms energy: -396.393661 where: bonds (distance) C4'-P energy: -83.231 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -119.566 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1350.665621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.665621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.431596 (E_RNA) where: Base-Base interactions energy: -953.520 where: short stacking energy: -398.751 Base-Backbone interact. energy: -0.794 local terms energy: -397.117118 where: bonds (distance) C4'-P energy: -64.584 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -64.171 tors. eta vs tors. theta energy: -120.228 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1304.723357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.723357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.640623 (E_RNA) where: Base-Base interactions energy: -916.618 where: short stacking energy: -386.349 Base-Backbone interact. energy: -2.795 local terms energy: -386.226830 where: bonds (distance) C4'-P energy: -67.949 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -85.015 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -112.243 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1259.166496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.166496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.748241 (E_RNA) where: Base-Base interactions energy: -900.363 where: short stacking energy: -388.130 Base-Backbone interact. energy: -1.178 local terms energy: -358.207847 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -83.136 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -113.038 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1271.720620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.720620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.906240 (E_RNA) where: Base-Base interactions energy: -897.514 where: short stacking energy: -372.833 Base-Backbone interact. energy: -1.098 local terms energy: -374.294467 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -66.181 flat angles C4'-P-C4' energy: -78.183 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -109.303 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: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1149.881062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.881062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.528586 (E_RNA) where: Base-Base interactions energy: -828.314 where: short stacking energy: -334.384 Base-Backbone interact. energy: -1.971 local terms energy: -320.244044 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -73.144 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -85.771 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1049.593612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.593612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.827968 (E_RNA) where: Base-Base interactions energy: -759.589 where: short stacking energy: -310.310 Base-Backbone interact. energy: 0.795 local terms energy: -295.034047 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -954.229522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.229522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.844662 (E_RNA) where: Base-Base interactions energy: -669.877 where: short stacking energy: -285.959 Base-Backbone interact. energy: -1.565 local terms energy: -285.402350 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -74.897 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1437.650926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.650926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.384595 (E_RNA) where: Base-Base interactions energy: -1019.202 where: short stacking energy: -441.542 Base-Backbone interact. energy: -2.191 local terms energy: -416.991399 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -77.456 flat angles C4'-P-C4' energy: -83.189 flat angles P-C4'-P energy: -55.804 tors. eta vs tors. theta energy: -134.840 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1417.385254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.385254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.596281 (E_RNA) where: Base-Base interactions energy: -1011.841 where: short stacking energy: -430.962 Base-Backbone interact. energy: -0.425 local terms energy: -405.330469 where: bonds (distance) C4'-P energy: -71.825 bonds (distance) P-C4' energy: -78.215 flat angles C4'-P-C4' energy: -86.147 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -120.523 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1375.573830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.573830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.982887 (E_RNA) where: Base-Base interactions energy: -971.630 where: short stacking energy: -421.093 Base-Backbone interact. energy: -0.908 local terms energy: -403.444853 where: bonds (distance) C4'-P energy: -73.079 bonds (distance) P-C4' energy: -73.819 flat angles C4'-P-C4' energy: -80.404 flat angles P-C4'-P energy: -56.910 tors. eta vs tors. theta energy: -119.233 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1344.610192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.610192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.223165 (E_RNA) where: Base-Base interactions energy: -927.349 where: short stacking energy: -411.651 Base-Backbone interact. energy: -1.341 local terms energy: -416.533292 where: bonds (distance) C4'-P energy: -78.366 bonds (distance) P-C4' energy: -77.303 flat angles C4'-P-C4' energy: -86.026 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -124.289 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1300.963303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.963303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.809525 (E_RNA) where: Base-Base interactions energy: -912.822 where: short stacking energy: -385.896 Base-Backbone interact. energy: -1.561 local terms energy: -387.426584 where: bonds (distance) C4'-P energy: -71.020 bonds (distance) P-C4' energy: -68.986 flat angles C4'-P-C4' energy: -79.185 flat angles P-C4'-P energy: -49.319 tors. eta vs tors. theta energy: -118.916 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: 67 Temperature: 1.150000 Total energy: -1272.970319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.970319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.444704 (E_RNA) where: Base-Base interactions energy: -925.386 where: short stacking energy: -377.253 Base-Backbone interact. energy: -2.428 local terms energy: -345.631333 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -82.909 flat angles P-C4'-P energy: -50.007 tors. eta vs tors. theta energy: -99.855 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1224.757666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.757666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.295871 (E_RNA) where: Base-Base interactions energy: -877.540 where: short stacking energy: -367.243 Base-Backbone interact. energy: -1.692 local terms energy: -347.063765 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -72.887 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -112.830 Dist. restrs. and SS energy: 1.538 (S_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: 67 Temperature: 1.250000 Total energy: -1130.163028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.163028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.784413 (E_RNA) where: Base-Base interactions energy: -797.376 where: short stacking energy: -328.153 Base-Backbone interact. energy: -0.107 local terms energy: -333.301708 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -76.402 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -90.866 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: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1019.743397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.743397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.532085 (E_RNA) where: Base-Base interactions energy: -712.100 where: short stacking energy: -308.530 Base-Backbone interact. energy: -1.387 local terms energy: -312.044844 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -64.888 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -78.541 Dist. restrs. and SS energy: 5.789 (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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -979.982438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.982438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.892849 (E_RNA) where: Base-Base interactions energy: -704.959 where: short stacking energy: -292.359 Base-Backbone interact. energy: -0.686 local terms energy: -278.247798 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -68.710 Dist. restrs. and SS energy: 3.910 (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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1422.903558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.903558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.280743 (E_RNA) where: Base-Base interactions energy: -996.247 where: short stacking energy: -426.155 Base-Backbone interact. energy: -2.607 local terms energy: -424.426159 where: bonds (distance) C4'-P energy: -77.114 bonds (distance) P-C4' energy: -78.672 flat angles C4'-P-C4' energy: -93.317 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -123.185 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1411.299659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.299659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.278678 (E_RNA) where: Base-Base interactions energy: -1003.529 where: short stacking energy: -437.009 Base-Backbone interact. energy: 0.845 local terms energy: -409.594778 where: bonds (distance) C4'-P energy: -67.988 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -91.733 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -126.717 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1380.115943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.115943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.401172 (E_RNA) where: Base-Base interactions energy: -963.991 where: short stacking energy: -419.361 Base-Backbone interact. energy: -1.323 local terms energy: -415.086565 where: bonds (distance) C4'-P energy: -72.582 bonds (distance) P-C4' energy: -79.577 flat angles C4'-P-C4' energy: -79.605 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -127.475 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1351.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.804248 (E_RNA) where: Base-Base interactions energy: -944.861 where: short stacking energy: -389.805 Base-Backbone interact. energy: 0.137 local terms energy: -407.080208 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -77.167 flat angles C4'-P-C4' energy: -85.486 flat angles P-C4'-P energy: -57.116 tors. eta vs tors. theta energy: -120.431 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1299.301456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.301456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.771161 (E_RNA) where: Base-Base interactions energy: -924.502 where: short stacking energy: -391.512 Base-Backbone interact. energy: -1.375 local terms energy: -373.894138 where: bonds (distance) C4'-P energy: -61.832 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -72.706 flat angles P-C4'-P energy: -55.897 tors. eta vs tors. theta energy: -108.110 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1291.116675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.116675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.966492 (E_RNA) where: Base-Base interactions energy: -916.295 where: short stacking energy: -390.390 Base-Backbone interact. energy: -0.287 local terms energy: -375.384035 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -80.681 flat angles P-C4'-P energy: -62.309 tors. eta vs tors. theta energy: -105.545 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1254.011052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.011052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.697971 (E_RNA) where: Base-Base interactions energy: -894.899 where: short stacking energy: -374.122 Base-Backbone interact. energy: -0.734 local terms energy: -359.065111 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -67.485 flat angles C4'-P-C4' energy: -73.511 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -115.090 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1153.148164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.148164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.478496 (E_RNA) where: Base-Base interactions energy: -806.277 where: short stacking energy: -334.926 Base-Backbone interact. energy: 2.035 local terms energy: -349.236414 where: bonds (distance) C4'-P energy: -73.992 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -91.113 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1019.332100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.332100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.849782 (E_RNA) where: Base-Base interactions energy: -724.888 where: short stacking energy: -292.919 Base-Backbone interact. energy: -1.629 local terms energy: -304.333113 where: bonds (distance) C4'-P energy: -60.760 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -73.884 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: 11.518 (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: 68 Temperature: 1.350000 Total energy: -917.417040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.417040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.486172 (E_RNA) where: Base-Base interactions energy: -651.205 where: short stacking energy: -241.675 Base-Backbone interact. energy: 0.367 local terms energy: -271.648392 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 5.069 (S_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: 69 Temperature: 0.900000 Total energy: -1422.204632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.204632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.821944 (E_RNA) where: Base-Base interactions energy: -1000.282 where: short stacking energy: -424.725 Base-Backbone interact. energy: -0.831 local terms energy: -421.709016 where: bonds (distance) C4'-P energy: -70.784 bonds (distance) P-C4' energy: -76.392 flat angles C4'-P-C4' energy: -93.569 flat angles P-C4'-P energy: -61.058 tors. eta vs tors. theta energy: -119.905 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1421.257915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.257915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.905839 (E_RNA) where: Base-Base interactions energy: -996.129 where: short stacking energy: -427.491 Base-Backbone interact. energy: 1.794 local terms energy: -427.570300 where: bonds (distance) C4'-P energy: -73.723 bonds (distance) P-C4' energy: -74.427 flat angles C4'-P-C4' energy: -81.944 flat angles P-C4'-P energy: -68.625 tors. eta vs tors. theta energy: -128.851 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: 69 Temperature: 1.000000 Total energy: -1342.192007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.192007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.972102 (E_RNA) where: Base-Base interactions energy: -945.254 where: short stacking energy: -411.276 Base-Backbone interact. energy: 0.595 local terms energy: -398.313105 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -90.982 flat angles P-C4'-P energy: -62.007 tors. eta vs tors. theta energy: -121.734 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1358.778576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.778576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.130455 (E_RNA) where: Base-Base interactions energy: -961.080 where: short stacking energy: -398.553 Base-Backbone interact. energy: -1.289 local terms energy: -396.761610 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -74.319 flat angles C4'-P-C4' energy: -82.109 flat angles P-C4'-P energy: -58.668 tors. eta vs tors. theta energy: -120.409 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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1293.046761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.046761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.648366 (E_RNA) where: Base-Base interactions energy: -911.370 where: short stacking energy: -399.343 Base-Backbone interact. energy: -1.663 local terms energy: -380.615795 where: bonds (distance) C4'-P energy: -77.433 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -116.833 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1280.057639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.057639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.439497 (E_RNA) where: Base-Base interactions energy: -907.101 where: short stacking energy: -373.188 Base-Backbone interact. energy: -0.970 local terms energy: -372.368636 where: bonds (distance) C4'-P energy: -71.257 bonds (distance) P-C4' energy: -81.296 flat angles C4'-P-C4' energy: -72.332 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -99.957 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1221.458835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.458835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.685258 (E_RNA) where: Base-Base interactions energy: -863.687 where: short stacking energy: -367.140 Base-Backbone interact. energy: -0.203 local terms energy: -358.795461 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -67.516 flat angles C4'-P-C4' energy: -82.297 flat angles P-C4'-P energy: -51.241 tors. eta vs tors. theta energy: -96.910 Dist. restrs. and SS energy: 1.226 (S_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: 69 Temperature: 1.250000 Total energy: -1145.988546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.988546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.565695 (E_RNA) where: Base-Base interactions energy: -823.677 where: short stacking energy: -346.633 Base-Backbone interact. energy: 3.593 local terms energy: -326.482160 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -90.238 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: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1015.706526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.706526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.151669 (E_RNA) where: Base-Base interactions energy: -721.928 where: short stacking energy: -305.130 Base-Backbone interact. energy: 0.560 local terms energy: -303.784052 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -78.775 Dist. restrs. and SS energy: 9.445 (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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -981.788844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.788844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.383153 (E_RNA) where: Base-Base interactions energy: -701.274 where: short stacking energy: -301.543 Base-Backbone interact. energy: -0.647 local terms energy: -286.462510 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: 6.594 (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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1435.351665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.351665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.578412 (E_RNA) where: Base-Base interactions energy: -1015.545 where: short stacking energy: -427.087 Base-Backbone interact. energy: -2.198 local terms energy: -417.834510 where: bonds (distance) C4'-P energy: -75.722 bonds (distance) P-C4' energy: -71.891 flat angles C4'-P-C4' energy: -89.181 flat angles P-C4'-P energy: -58.439 tors. eta vs tors. theta energy: -122.601 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1412.899834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.899834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.405366 (E_RNA) where: Base-Base interactions energy: -992.901 where: short stacking energy: -439.865 Base-Backbone interact. energy: -2.521 local terms energy: -417.982534 where: bonds (distance) C4'-P energy: -74.424 bonds (distance) P-C4' energy: -69.911 flat angles C4'-P-C4' energy: -87.264 flat angles P-C4'-P energy: -54.701 tors. eta vs tors. theta energy: -131.681 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: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1385.364307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.364307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.810039 (E_RNA) where: Base-Base interactions energy: -976.181 where: short stacking energy: -424.576 Base-Backbone interact. energy: -0.618 local terms energy: -409.010996 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -73.464 flat angles C4'-P-C4' energy: -81.545 flat angles P-C4'-P energy: -57.640 tors. eta vs tors. theta energy: -127.741 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1317.975431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.975431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.001072 (E_RNA) where: Base-Base interactions energy: -916.568 where: short stacking energy: -398.652 Base-Backbone interact. energy: 0.323 local terms energy: -402.756804 where: bonds (distance) C4'-P energy: -74.509 bonds (distance) P-C4' energy: -78.181 flat angles C4'-P-C4' energy: -80.922 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -117.995 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1345.147102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.147102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.585963 (E_RNA) where: Base-Base interactions energy: -939.891 where: short stacking energy: -386.592 Base-Backbone interact. energy: -1.860 local terms energy: -403.834557 where: bonds (distance) C4'-P energy: -75.353 bonds (distance) P-C4' energy: -81.466 flat angles C4'-P-C4' energy: -82.551 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -109.101 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: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1293.704042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.704042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.450662 (E_RNA) where: Base-Base interactions energy: -912.372 where: short stacking energy: -395.571 Base-Backbone interact. energy: 0.867 local terms energy: -382.945909 where: bonds (distance) C4'-P energy: -70.374 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -59.338 tors. eta vs tors. theta energy: -115.853 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1230.643064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.643064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.008262 (E_RNA) where: Base-Base interactions energy: -871.849 where: short stacking energy: -342.273 Base-Backbone interact. energy: 0.866 local terms energy: -360.025722 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -67.009 flat angles C4'-P-C4' energy: -80.267 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -97.976 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: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1141.473375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.473375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.957169 (E_RNA) where: Base-Base interactions energy: -826.225 where: short stacking energy: -328.719 Base-Backbone interact. energy: -2.125 local terms energy: -315.606980 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 2.484 (S_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: 70 Temperature: 1.300000 Total energy: -979.245986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.245986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.245427 (E_RNA) where: Base-Base interactions energy: -680.779 where: short stacking energy: -266.808 Base-Backbone interact. energy: 5.441 local terms energy: -311.907577 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 7.999 (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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -960.762860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.762860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.451203 (E_RNA) where: Base-Base interactions energy: -685.351 where: short stacking energy: -279.840 Base-Backbone interact. energy: 4.342 local terms energy: -281.442694 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: 1.688 (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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1430.138783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.138783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.929382 (E_RNA) where: Base-Base interactions energy: -989.521 where: short stacking energy: -421.691 Base-Backbone interact. energy: -1.930 local terms energy: -439.478410 where: bonds (distance) C4'-P energy: -81.699 bonds (distance) P-C4' energy: -84.839 flat angles C4'-P-C4' energy: -90.463 flat angles P-C4'-P energy: -55.439 tors. eta vs tors. theta energy: -127.038 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1411.490295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.490295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.972225 (E_RNA) where: Base-Base interactions energy: -989.280 where: short stacking energy: -431.091 Base-Backbone interact. energy: -2.324 local terms energy: -420.368295 where: bonds (distance) C4'-P energy: -73.610 bonds (distance) P-C4' energy: -72.679 flat angles C4'-P-C4' energy: -91.852 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -133.674 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: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1393.765422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.765422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.258001 (E_RNA) where: Base-Base interactions energy: -973.881 where: short stacking energy: -412.916 Base-Backbone interact. energy: -2.101 local terms energy: -418.275235 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -90.195 flat angles C4'-P-C4' energy: -85.253 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -119.082 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1335.033639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.033639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.378259 (E_RNA) where: Base-Base interactions energy: -962.574 where: short stacking energy: -402.740 Base-Backbone interact. energy: -2.046 local terms energy: -370.758426 where: bonds (distance) C4'-P energy: -67.457 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -75.096 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -114.450 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1298.352305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.352305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.784340 (E_RNA) where: Base-Base interactions energy: -911.886 where: short stacking energy: -387.718 Base-Backbone interact. energy: 1.051 local terms energy: -387.949291 where: bonds (distance) C4'-P energy: -78.282 bonds (distance) P-C4' energy: -77.897 flat angles C4'-P-C4' energy: -73.895 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -110.303 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1219.884132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.884132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.588449 (E_RNA) where: Base-Base interactions energy: -860.375 where: short stacking energy: -357.656 Base-Backbone interact. energy: -1.519 local terms energy: -358.694421 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -65.028 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -55.171 tors. eta vs tors. theta energy: -104.091 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1193.382697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.382697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.074558 (E_RNA) where: Base-Base interactions energy: -856.499 where: short stacking energy: -367.876 Base-Backbone interact. energy: 0.201 local terms energy: -337.775628 where: bonds (distance) C4'-P energy: -71.691 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -62.692 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -102.174 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1155.884731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.884731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.072081 (E_RNA) where: Base-Base interactions energy: -827.735 where: short stacking energy: -352.219 Base-Backbone interact. energy: 1.601 local terms energy: -330.938358 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -55.203 tors. eta vs tors. theta energy: -99.768 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1012.156366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.156366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.898207 (E_RNA) where: Base-Base interactions energy: -721.476 where: short stacking energy: -302.703 Base-Backbone interact. energy: 3.135 local terms energy: -303.557572 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -80.404 Dist. restrs. and SS energy: 9.742 (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: 71 Temperature: 1.350000 Total energy: -942.072540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.072540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.658140 (E_RNA) where: Base-Base interactions energy: -663.174 where: short stacking energy: -261.976 Base-Backbone interact. energy: -1.612 local terms energy: -284.871678 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: 7.586 (S_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: 72 Temperature: 0.900000 Total energy: -1419.405021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.405021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.757724 (E_RNA) where: Base-Base interactions energy: -996.008 where: short stacking energy: -420.093 Base-Backbone interact. energy: 0.329 local terms energy: -424.079258 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -73.951 flat angles C4'-P-C4' energy: -93.387 flat angles P-C4'-P energy: -55.659 tors. eta vs tors. theta energy: -126.425 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1425.930045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.930045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.309730 (E_RNA) where: Base-Base interactions energy: -1001.027 where: short stacking energy: -438.791 Base-Backbone interact. energy: -2.346 local terms energy: -422.937038 where: bonds (distance) C4'-P energy: -73.534 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -89.594 flat angles P-C4'-P energy: -56.797 tors. eta vs tors. theta energy: -125.652 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: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1409.750199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.750199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.158890 (E_RNA) where: Base-Base interactions energy: -994.159 where: short stacking energy: -428.495 Base-Backbone interact. energy: -3.467 local terms energy: -412.533546 where: bonds (distance) C4'-P energy: -71.304 bonds (distance) P-C4' energy: -78.948 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -130.618 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: 72 Temperature: 1.050000 Total energy: -1327.286692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.286692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.937789 (E_RNA) where: Base-Base interactions energy: -931.480 where: short stacking energy: -402.491 Base-Backbone interact. energy: -0.778 local terms energy: -396.680490 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -76.865 flat angles C4'-P-C4' energy: -89.723 flat angles P-C4'-P energy: -53.142 tors. eta vs tors. theta energy: -116.515 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. 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: -1312.699566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.699566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.428461 (E_RNA) where: Base-Base interactions energy: -921.035 where: short stacking energy: -394.215 Base-Backbone interact. energy: 0.694 local terms energy: -393.087109 where: bonds (distance) C4'-P energy: -69.802 bonds (distance) P-C4' energy: -72.089 flat angles C4'-P-C4' energy: -85.300 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -117.350 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1273.094145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.094145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.862134 (E_RNA) where: Base-Base interactions energy: -901.610 where: short stacking energy: -364.709 Base-Backbone interact. energy: -0.425 local terms energy: -371.827675 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -78.202 flat angles P-C4'-P energy: -58.983 tors. eta vs tors. theta energy: -105.983 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1213.921670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.921670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.802218 (E_RNA) where: Base-Base interactions energy: -845.441 where: short stacking energy: -361.093 Base-Backbone interact. energy: -0.664 local terms energy: -369.697329 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -68.660 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -116.055 Dist. restrs. and SS energy: 1.881 (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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1187.945965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.945965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.762888 (E_RNA) where: Base-Base interactions energy: -842.123 where: short stacking energy: -353.503 Base-Backbone interact. energy: -0.254 local terms energy: -346.385505 where: bonds (distance) C4'-P energy: -66.379 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -99.815 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1012.967672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.967672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.526836 (E_RNA) where: Base-Base interactions energy: -712.395 where: short stacking energy: -298.474 Base-Backbone interact. energy: -0.372 local terms energy: -312.760004 where: bonds (distance) C4'-P energy: -62.041 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -74.474 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -83.566 Dist. restrs. and SS energy: 12.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -947.055224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.055224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.649675 (E_RNA) where: Base-Base interactions energy: -688.677 where: short stacking energy: -280.382 Base-Backbone interact. energy: 0.032 local terms energy: -261.003973 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: 2.594 (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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1413.554722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.554722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.836740 (E_RNA) where: Base-Base interactions energy: -1001.822 where: short stacking energy: -424.779 Base-Backbone interact. energy: -0.971 local terms energy: -411.043588 where: bonds (distance) C4'-P energy: -69.509 bonds (distance) P-C4' energy: -73.414 flat angles C4'-P-C4' energy: -90.702 flat angles P-C4'-P energy: -54.469 tors. eta vs tors. theta energy: -122.950 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1417.536063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.536063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.882676 (E_RNA) where: Base-Base interactions energy: -996.120 where: short stacking energy: -443.208 Base-Backbone interact. energy: -1.515 local terms energy: -420.247489 where: bonds (distance) C4'-P energy: -72.501 bonds (distance) P-C4' energy: -73.495 flat angles C4'-P-C4' energy: -88.203 flat angles P-C4'-P energy: -61.077 tors. eta vs tors. theta energy: -124.972 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1388.687844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.687844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.575000 (E_RNA) where: Base-Base interactions energy: -981.336 where: short stacking energy: -426.960 Base-Backbone interact. energy: -2.038 local terms energy: -406.200751 where: bonds (distance) C4'-P energy: -69.178 bonds (distance) P-C4' energy: -84.843 flat angles C4'-P-C4' energy: -90.468 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -121.977 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: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1335.039946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.039946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.772730 (E_RNA) where: Base-Base interactions energy: -941.616 where: short stacking energy: -412.089 Base-Backbone interact. energy: -1.134 local terms energy: -393.022576 where: bonds (distance) C4'-P energy: -71.879 bonds (distance) P-C4' energy: -74.698 flat angles C4'-P-C4' energy: -84.484 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -117.382 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: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1287.892999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.892999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.116085 (E_RNA) where: Base-Base interactions energy: -917.864 where: short stacking energy: -376.966 Base-Backbone interact. energy: -2.169 local terms energy: -369.083177 where: bonds (distance) C4'-P energy: -66.105 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -80.227 flat angles P-C4'-P energy: -51.864 tors. eta vs tors. theta energy: -98.560 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1286.715785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.715785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.262508 (E_RNA) where: Base-Base interactions energy: -916.455 where: short stacking energy: -383.159 Base-Backbone interact. energy: 0.129 local terms energy: -370.936844 where: bonds (distance) C4'-P energy: -61.451 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -72.466 flat angles P-C4'-P energy: -54.851 tors. eta vs tors. theta energy: -113.537 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1216.393869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.393869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.399124 (E_RNA) where: Base-Base interactions energy: -861.579 where: short stacking energy: -358.418 Base-Backbone interact. energy: -1.119 local terms energy: -354.701220 where: bonds (distance) C4'-P energy: -66.909 bonds (distance) P-C4' energy: -69.351 flat angles C4'-P-C4' energy: -67.307 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -102.467 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1203.694917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.694917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.161277 (E_RNA) where: Base-Base interactions energy: -836.997 where: short stacking energy: -362.018 Base-Backbone interact. energy: -1.077 local terms energy: -367.088098 where: bonds (distance) C4'-P energy: -67.625 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -81.241 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -106.964 Dist. restrs. and SS energy: 1.466 (S_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: 73 Temperature: 1.300000 Total energy: -1021.321909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.321909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.210626 (E_RNA) where: Base-Base interactions energy: -728.115 where: short stacking energy: -299.395 Base-Backbone interact. energy: -1.529 local terms energy: -296.567062 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: 4.889 (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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -951.992116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.992116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.381466 (E_RNA) where: Base-Base interactions energy: -651.282 where: short stacking energy: -252.746 Base-Backbone interact. energy: 1.320 local terms energy: -305.419965 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -71.772 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: 3.389 (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: 74 Temperature: 0.900000 Total energy: -1439.425819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.425819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.764247 (E_RNA) where: Base-Base interactions energy: -1004.605 where: short stacking energy: -439.426 Base-Backbone interact. energy: -2.428 local terms energy: -432.731133 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -81.359 flat angles C4'-P-C4' energy: -84.301 flat angles P-C4'-P energy: -65.715 tors. eta vs tors. theta energy: -132.580 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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1383.146343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.146343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.767243 (E_RNA) where: Base-Base interactions energy: -972.048 where: short stacking energy: -401.493 Base-Backbone interact. energy: -1.380 local terms energy: -410.339079 where: bonds (distance) C4'-P energy: -73.327 bonds (distance) P-C4' energy: -74.632 flat angles C4'-P-C4' energy: -81.606 flat angles P-C4'-P energy: -60.321 tors. eta vs tors. theta energy: -120.453 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1382.739705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.739705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.577656 (E_RNA) where: Base-Base interactions energy: -986.027 where: short stacking energy: -429.684 Base-Backbone interact. energy: -2.263 local terms energy: -395.288125 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -89.627 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -123.545 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: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1347.425193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.425193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.087643 (E_RNA) where: Base-Base interactions energy: -958.119 where: short stacking energy: -427.423 Base-Backbone interact. energy: 1.176 local terms energy: -391.143963 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -67.785 flat angles C4'-P-C4' energy: -78.536 flat angles P-C4'-P energy: -57.034 tors. eta vs tors. theta energy: -127.105 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1299.280211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.280211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.075540 (E_RNA) where: Base-Base interactions energy: -914.661 where: short stacking energy: -391.662 Base-Backbone interact. energy: 3.717 local terms energy: -389.130996 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -70.560 flat angles C4'-P-C4' energy: -86.541 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -113.145 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1256.620689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.620689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.194090 (E_RNA) where: Base-Base interactions energy: -898.936 where: short stacking energy: -379.116 Base-Backbone interact. energy: -0.945 local terms energy: -358.312835 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -107.825 Dist. restrs. and SS energy: 1.573 (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: 74 Temperature: 1.200000 Total energy: -1209.048771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.048771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.407042 (E_RNA) where: Base-Base interactions energy: -852.480 where: short stacking energy: -358.902 Base-Backbone interact. energy: 0.541 local terms energy: -358.468023 where: bonds (distance) C4'-P energy: -67.993 bonds (distance) P-C4' energy: -71.770 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -102.315 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: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1187.216755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.216755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.185422 (E_RNA) where: Base-Base interactions energy: -841.842 where: short stacking energy: -328.104 Base-Backbone interact. energy: -0.812 local terms energy: -345.531513 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -76.550 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -93.046 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1026.045243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.045243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.595788 (E_RNA) where: Base-Base interactions energy: -751.705 where: short stacking energy: -315.940 Base-Backbone interact. energy: 0.412 local terms energy: -279.302585 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -82.515 Dist. restrs. and SS energy: 4.551 (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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -951.996345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.996345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.858250 (E_RNA) where: Base-Base interactions energy: -658.948 where: short stacking energy: -271.036 Base-Backbone interact. energy: 3.215 local terms energy: -303.125638 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -71.359 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: 6.862 (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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1442.678229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.678229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.992981 (E_RNA) where: Base-Base interactions energy: -1014.792 where: short stacking energy: -450.606 Base-Backbone interact. energy: -1.015 local terms energy: -427.186632 where: bonds (distance) C4'-P energy: -73.753 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -88.519 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -127.785 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: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1394.722076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.722076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.107622 (E_RNA) where: Base-Base interactions energy: -980.331 where: short stacking energy: -421.885 Base-Backbone interact. energy: -1.481 local terms energy: -413.296386 where: bonds (distance) C4'-P energy: -80.760 bonds (distance) P-C4' energy: -68.694 flat angles C4'-P-C4' energy: -90.158 flat angles P-C4'-P energy: -50.690 tors. eta vs tors. theta energy: -122.994 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1378.778022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.778022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.563437 (E_RNA) where: Base-Base interactions energy: -955.935 where: short stacking energy: -412.571 Base-Backbone interact. energy: -1.151 local terms energy: -422.478043 where: bonds (distance) C4'-P energy: -71.123 bonds (distance) P-C4' energy: -82.020 flat angles C4'-P-C4' energy: -88.127 flat angles P-C4'-P energy: -58.209 tors. eta vs tors. theta energy: -122.999 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1368.635557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.635557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.167583 (E_RNA) where: Base-Base interactions energy: -961.580 where: short stacking energy: -416.805 Base-Backbone interact. energy: -0.972 local terms energy: -406.615026 where: bonds (distance) C4'-P energy: -82.038 bonds (distance) P-C4' energy: -67.468 flat angles C4'-P-C4' energy: -78.644 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -124.568 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1317.880524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.880524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.155076 (E_RNA) where: Base-Base interactions energy: -916.816 where: short stacking energy: -405.083 Base-Backbone interact. energy: -0.194 local terms energy: -402.144891 where: bonds (distance) C4'-P energy: -67.945 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -89.034 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -124.355 Dist. restrs. and SS energy: 1.275 (S_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: 75 Temperature: 1.150000 Total energy: -1258.299945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.299945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.285398 (E_RNA) where: Base-Base interactions energy: -882.194 where: short stacking energy: -390.219 Base-Backbone interact. energy: -1.831 local terms energy: -375.260738 where: bonds (distance) C4'-P energy: -71.583 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -79.998 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -116.179 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1216.763530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.763530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.131629 (E_RNA) where: Base-Base interactions energy: -855.796 where: short stacking energy: -366.321 Base-Backbone interact. energy: 9.232 local terms energy: -371.567409 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -70.352 flat angles C4'-P-C4' energy: -82.429 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -105.279 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. 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: -1151.693796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.693796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.671453 (E_RNA) where: Base-Base interactions energy: -813.550 where: short stacking energy: -332.459 Base-Backbone interact. energy: -1.878 local terms energy: -337.243559 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -76.352 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -96.425 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1024.188491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.188491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.142819 (E_RNA) where: Base-Base interactions energy: -736.139 where: short stacking energy: -293.284 Base-Backbone interact. energy: 0.527 local terms energy: -292.531213 where: bonds (distance) C4'-P energy: -59.668 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -85.359 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: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -926.541374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.541374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.666380 (E_RNA) where: Base-Base interactions energy: -640.731 where: short stacking energy: -245.251 Base-Backbone interact. energy: -1.179 local terms energy: -292.756386 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. 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: -1422.628693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.628693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.533637 (E_RNA) where: Base-Base interactions energy: -1001.368 where: short stacking energy: -438.070 Base-Backbone interact. energy: 0.593 local terms energy: -422.759272 where: bonds (distance) C4'-P energy: -78.237 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -93.291 flat angles P-C4'-P energy: -60.543 tors. eta vs tors. theta energy: -128.205 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1405.298493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.298493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.851685 (E_RNA) where: Base-Base interactions energy: -991.292 where: short stacking energy: -420.050 Base-Backbone interact. energy: -0.291 local terms energy: -414.268674 where: bonds (distance) C4'-P energy: -79.658 bonds (distance) P-C4' energy: -73.993 flat angles C4'-P-C4' energy: -81.772 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -125.910 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1374.487744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.487744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.165625 (E_RNA) where: Base-Base interactions energy: -964.123 where: short stacking energy: -406.689 Base-Backbone interact. energy: -2.502 local terms energy: -408.540390 where: bonds (distance) C4'-P energy: -73.443 bonds (distance) P-C4' energy: -69.481 flat angles C4'-P-C4' energy: -87.158 flat angles P-C4'-P energy: -56.775 tors. eta vs tors. theta energy: -121.683 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1332.894043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.894043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.886099 (E_RNA) where: Base-Base interactions energy: -918.566 where: short stacking energy: -379.951 Base-Backbone interact. energy: -2.107 local terms energy: -413.212206 where: bonds (distance) C4'-P energy: -76.452 bonds (distance) P-C4' energy: -78.782 flat angles C4'-P-C4' energy: -89.052 flat angles P-C4'-P energy: -49.899 tors. eta vs tors. theta energy: -119.027 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: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1278.790143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.790143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.765476 (E_RNA) where: Base-Base interactions energy: -886.855 where: short stacking energy: -381.094 Base-Backbone interact. energy: 0.604 local terms energy: -393.513917 where: bonds (distance) C4'-P energy: -78.669 bonds (distance) P-C4' energy: -72.125 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -57.719 tors. eta vs tors. theta energy: -109.571 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1289.003788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.003788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.479574 (E_RNA) where: Base-Base interactions energy: -925.865 where: short stacking energy: -375.156 Base-Backbone interact. energy: -1.980 local terms energy: -361.634732 where: bonds (distance) C4'-P energy: -65.393 bonds (distance) P-C4' energy: -70.714 flat angles C4'-P-C4' energy: -73.761 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -107.637 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1213.007467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.007467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.867547 (E_RNA) where: Base-Base interactions energy: -859.701 where: short stacking energy: -359.410 Base-Backbone interact. energy: -2.184 local terms energy: -351.982378 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -79.492 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -102.289 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1222.895732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.895732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.843088 (E_RNA) where: Base-Base interactions energy: -865.584 where: short stacking energy: -367.750 Base-Backbone interact. energy: 0.175 local terms energy: -358.434441 where: bonds (distance) C4'-P energy: -69.413 bonds (distance) P-C4' energy: -61.997 flat angles C4'-P-C4' energy: -76.999 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -107.159 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: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -977.692504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.692504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.586237 (E_RNA) where: Base-Base interactions energy: -715.841 where: short stacking energy: -275.306 Base-Backbone interact. energy: 1.928 local terms energy: -269.672594 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: 5.894 (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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -920.456339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.456339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.499567 (E_RNA) where: Base-Base interactions energy: -625.060 where: short stacking energy: -266.902 Base-Backbone interact. energy: 6.406 local terms energy: -309.845583 where: bonds (distance) C4'-P energy: -69.744 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -72.259 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 8.043 (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: 77 Temperature: 0.900000 Total energy: -1438.521512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.521512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.101567 (E_RNA) where: Base-Base interactions energy: -1023.471 where: short stacking energy: -440.256 Base-Backbone interact. energy: -2.136 local terms energy: -413.494505 where: bonds (distance) C4'-P energy: -67.526 bonds (distance) P-C4' energy: -78.769 flat angles C4'-P-C4' energy: -91.749 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -123.779 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1392.704662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.704662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.048950 (E_RNA) where: Base-Base interactions energy: -972.973 where: short stacking energy: -431.630 Base-Backbone interact. energy: -0.598 local terms energy: -419.478428 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -75.676 flat angles C4'-P-C4' energy: -86.738 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -126.574 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1393.280667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.280667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.225809 (E_RNA) where: Base-Base interactions energy: -975.439 where: short stacking energy: -428.174 Base-Backbone interact. energy: -2.205 local terms energy: -416.581667 where: bonds (distance) C4'-P energy: -74.326 bonds (distance) P-C4' energy: -71.186 flat angles C4'-P-C4' energy: -86.853 flat angles P-C4'-P energy: -56.923 tors. eta vs tors. theta energy: -127.293 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: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1373.446072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.446072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.156374 (E_RNA) where: Base-Base interactions energy: -964.273 where: short stacking energy: -410.626 Base-Backbone interact. energy: -1.448 local terms energy: -408.435280 where: bonds (distance) C4'-P energy: -79.452 bonds (distance) P-C4' energy: -65.206 flat angles C4'-P-C4' energy: -86.210 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -123.982 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1272.771672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.771672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.425972 (E_RNA) where: Base-Base interactions energy: -901.573 where: short stacking energy: -377.660 Base-Backbone interact. energy: -1.433 local terms energy: -370.419459 where: bonds (distance) C4'-P energy: -76.930 bonds (distance) P-C4' energy: -76.215 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -111.577 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1256.782590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.782590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.564786 (E_RNA) where: Base-Base interactions energy: -891.867 where: short stacking energy: -373.313 Base-Backbone interact. energy: -1.098 local terms energy: -364.599823 where: bonds (distance) C4'-P energy: -69.109 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -70.976 flat angles P-C4'-P energy: -57.338 tors. eta vs tors. theta energy: -106.808 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: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1183.799243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.799243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.632792 (E_RNA) where: Base-Base interactions energy: -849.164 where: short stacking energy: -351.145 Base-Backbone interact. energy: -1.069 local terms energy: -334.400154 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -73.555 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -94.323 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1180.675987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.675987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.113256 (E_RNA) where: Base-Base interactions energy: -821.298 where: short stacking energy: -356.169 Base-Backbone interact. energy: -0.977 local terms energy: -358.838068 where: bonds (distance) C4'-P energy: -72.265 bonds (distance) P-C4' energy: -68.463 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -100.481 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: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1005.241477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.241477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.214625 (E_RNA) where: Base-Base interactions energy: -689.643 where: short stacking energy: -289.282 Base-Backbone interact. energy: 0.699 local terms energy: -320.270296 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -71.743 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -929.699760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.699760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.137067 (E_RNA) where: Base-Base interactions energy: -654.061 where: short stacking energy: -263.496 Base-Backbone interact. energy: 4.763 local terms energy: -284.838196 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -71.871 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -56.681 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: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1436.159673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.159673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.077753 (E_RNA) where: Base-Base interactions energy: -1018.763 where: short stacking energy: -457.288 Base-Backbone interact. energy: -1.687 local terms energy: -416.627735 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -76.674 flat angles C4'-P-C4' energy: -88.164 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -130.345 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1415.155567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.155567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.596792 (E_RNA) where: Base-Base interactions energy: -981.715 where: short stacking energy: -430.011 Base-Backbone interact. energy: -2.043 local terms energy: -431.838194 where: bonds (distance) C4'-P energy: -80.669 bonds (distance) P-C4' energy: -81.201 flat angles C4'-P-C4' energy: -89.247 flat angles P-C4'-P energy: -57.469 tors. eta vs tors. theta energy: -123.253 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1375.854822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.854822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.113726 (E_RNA) where: Base-Base interactions energy: -962.184 where: short stacking energy: -419.978 Base-Backbone interact. energy: -1.993 local terms energy: -411.937115 where: bonds (distance) C4'-P energy: -71.050 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -84.296 flat angles P-C4'-P energy: -56.905 tors. eta vs tors. theta energy: -121.268 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: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1377.322743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.322743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.644386 (E_RNA) where: Base-Base interactions energy: -961.168 where: short stacking energy: -411.051 Base-Backbone interact. energy: -1.116 local terms energy: -415.360682 where: bonds (distance) C4'-P energy: -77.864 bonds (distance) P-C4' energy: -67.908 flat angles C4'-P-C4' energy: -87.093 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -124.495 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1280.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.564469 (E_RNA) where: Base-Base interactions energy: -894.774 where: short stacking energy: -372.379 Base-Backbone interact. energy: -2.279 local terms energy: -384.511396 where: bonds (distance) C4'-P energy: -75.285 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -81.646 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -107.487 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1254.032959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.032959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.525002 (E_RNA) where: Base-Base interactions energy: -906.314 where: short stacking energy: -368.933 Base-Backbone interact. energy: -1.534 local terms energy: -347.677443 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -69.184 flat angles P-C4'-P energy: -58.997 tors. eta vs tors. theta energy: -110.418 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1200.018632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.018632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.315860 (E_RNA) where: Base-Base interactions energy: -861.736 where: short stacking energy: -355.844 Base-Backbone interact. energy: -0.624 local terms energy: -338.955604 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -109.477 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1175.719885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.719885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.209753 (E_RNA) where: Base-Base interactions energy: -841.900 where: short stacking energy: -358.358 Base-Backbone interact. energy: 0.782 local terms energy: -336.091720 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -71.427 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -100.904 Dist. restrs. and SS energy: 1.490 (S_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: 78 Temperature: 1.300000 Total energy: -992.477267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.477267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.434626 (E_RNA) where: Base-Base interactions energy: -686.213 where: short stacking energy: -268.829 Base-Backbone interact. energy: -0.370 local terms energy: -311.851345 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -68.318 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -75.522 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -894.991815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.991815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.359570 (E_RNA) where: Base-Base interactions energy: -632.332 where: short stacking energy: -238.729 Base-Backbone interact. energy: 0.424 local terms energy: -269.452058 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. 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: -1430.680948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.680948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.151315 (E_RNA) where: Base-Base interactions energy: -1023.670 where: short stacking energy: -430.460 Base-Backbone interact. energy: -0.647 local terms energy: -406.834696 where: bonds (distance) C4'-P energy: -69.604 bonds (distance) P-C4' energy: -74.541 flat angles C4'-P-C4' energy: -86.808 flat angles P-C4'-P energy: -52.800 tors. eta vs tors. theta energy: -123.081 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1409.041085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.041085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.657551 (E_RNA) where: Base-Base interactions energy: -999.191 where: short stacking energy: -423.066 Base-Backbone interact. energy: -1.160 local terms energy: -409.306116 where: bonds (distance) C4'-P energy: -76.958 bonds (distance) P-C4' energy: -73.680 flat angles C4'-P-C4' energy: -81.159 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -117.574 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1371.066072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.066072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.400151 (E_RNA) where: Base-Base interactions energy: -972.995 where: short stacking energy: -406.027 Base-Backbone interact. energy: 0.395 local terms energy: -398.800053 where: bonds (distance) C4'-P energy: -71.767 bonds (distance) P-C4' energy: -67.316 flat angles C4'-P-C4' energy: -85.091 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -123.188 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: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1380.240986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.240986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.680547 (E_RNA) where: Base-Base interactions energy: -974.935 where: short stacking energy: -413.542 Base-Backbone interact. energy: -2.021 local terms energy: -403.724310 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -82.517 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -126.757 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1291.824469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.824469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.439912 (E_RNA) where: Base-Base interactions energy: -909.141 where: short stacking energy: -384.783 Base-Backbone interact. energy: 1.376 local terms energy: -384.674295 where: bonds (distance) C4'-P energy: -65.472 bonds (distance) P-C4' energy: -71.473 flat angles C4'-P-C4' energy: -87.631 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -108.342 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1276.966225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.966225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.027585 (E_RNA) where: Base-Base interactions energy: -911.993 where: short stacking energy: -379.904 Base-Backbone interact. energy: -2.287 local terms energy: -363.748333 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -67.473 flat angles C4'-P-C4' energy: -85.793 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -111.982 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: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1211.430536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.430536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.472963 (E_RNA) where: Base-Base interactions energy: -845.659 where: short stacking energy: -353.471 Base-Backbone interact. energy: -1.677 local terms energy: -365.137493 where: bonds (distance) C4'-P energy: -69.941 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -113.083 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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1186.244871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.244871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.223042 (E_RNA) where: Base-Base interactions energy: -833.117 where: short stacking energy: -359.319 Base-Backbone interact. energy: -0.873 local terms energy: -353.232558 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -70.974 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -102.464 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: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1056.156283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.156283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.386343 (E_RNA) where: Base-Base interactions energy: -756.464 where: short stacking energy: -302.097 Base-Backbone interact. energy: 0.246 local terms energy: -306.168207 where: bonds (distance) C4'-P energy: -74.187 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: 6.230 (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: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -960.206038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.206038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.621021 (E_RNA) where: Base-Base interactions energy: -653.660 where: short stacking energy: -270.192 Base-Backbone interact. energy: -0.099 local terms energy: -311.862311 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -52.527 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1440.444817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.444817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.845727 (E_RNA) where: Base-Base interactions energy: -1009.604 where: short stacking energy: -436.519 Base-Backbone interact. energy: -1.561 local terms energy: -429.680739 where: bonds (distance) C4'-P energy: -78.897 bonds (distance) P-C4' energy: -67.035 flat angles C4'-P-C4' energy: -94.120 flat angles P-C4'-P energy: -61.864 tors. eta vs tors. theta energy: -127.765 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1409.863958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.863958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.161773 (E_RNA) where: Base-Base interactions energy: -984.932 where: short stacking energy: -421.343 Base-Backbone interact. energy: -1.089 local terms energy: -424.141078 where: bonds (distance) C4'-P energy: -72.798 bonds (distance) P-C4' energy: -84.257 flat angles C4'-P-C4' energy: -85.082 flat angles P-C4'-P energy: -58.959 tors. eta vs tors. theta energy: -123.045 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: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1368.492597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.492597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.524627 (E_RNA) where: Base-Base interactions energy: -959.076 where: short stacking energy: -422.705 Base-Backbone interact. energy: 0.050 local terms energy: -410.498595 where: bonds (distance) C4'-P energy: -73.601 bonds (distance) P-C4' energy: -68.901 flat angles C4'-P-C4' energy: -89.900 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -127.586 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1331.302429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.302429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.280911 (E_RNA) where: Base-Base interactions energy: -956.427 where: short stacking energy: -406.637 Base-Backbone interact. energy: -0.996 local terms energy: -374.858235 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -82.130 flat angles P-C4'-P energy: -55.297 tors. eta vs tors. theta energy: -115.098 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: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1291.580251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.580251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.432874 (E_RNA) where: Base-Base interactions energy: -903.064 where: short stacking energy: -382.213 Base-Backbone interact. energy: -1.543 local terms energy: -387.825289 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -76.000 flat angles C4'-P-C4' energy: -86.199 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -114.554 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1287.170375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.170375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.969134 (E_RNA) where: Base-Base interactions energy: -914.920 where: short stacking energy: -384.602 Base-Backbone interact. energy: -0.103 local terms energy: -372.946750 where: bonds (distance) C4'-P energy: -70.202 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -85.033 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -110.550 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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1187.360591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.360591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.146250 (E_RNA) where: Base-Base interactions energy: -835.899 where: short stacking energy: -355.098 Base-Backbone interact. energy: -1.833 local terms energy: -351.414703 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -75.980 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -106.285 Dist. restrs. and SS energy: 1.786 (S_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: 80 Temperature: 1.250000 Total energy: -1124.715835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.715835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.410115 (E_RNA) where: Base-Base interactions energy: -813.476 where: short stacking energy: -337.896 Base-Backbone interact. energy: 0.066 local terms energy: -312.000367 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -73.874 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -78.164 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: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -946.097502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.097502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.303253 (E_RNA) where: Base-Base interactions energy: -663.358 where: short stacking energy: -272.763 Base-Backbone interact. energy: -1.237 local terms energy: -287.708419 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -73.802 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -958.948073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.948073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.086621 (E_RNA) where: Base-Base interactions energy: -706.780 where: short stacking energy: -282.402 Base-Backbone interact. energy: 3.057 local terms energy: -260.363115 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1425.872071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.872071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.282014 (E_RNA) where: Base-Base interactions energy: -980.595 where: short stacking energy: -419.682 Base-Backbone interact. energy: -1.418 local terms energy: -444.268626 where: bonds (distance) C4'-P energy: -83.276 bonds (distance) P-C4' energy: -80.536 flat angles C4'-P-C4' energy: -90.728 flat angles P-C4'-P energy: -62.678 tors. eta vs tors. theta energy: -127.052 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1407.574787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.574787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.773224 (E_RNA) where: Base-Base interactions energy: -981.212 where: short stacking energy: -417.806 Base-Backbone interact. energy: -1.191 local terms energy: -425.369692 where: bonds (distance) C4'-P energy: -75.761 bonds (distance) P-C4' energy: -75.334 flat angles C4'-P-C4' energy: -88.565 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -128.852 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1374.083123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.083123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.555644 (E_RNA) where: Base-Base interactions energy: -961.115 where: short stacking energy: -395.339 Base-Backbone interact. energy: 2.123 local terms energy: -415.563791 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -82.935 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -67.652 tors. eta vs tors. theta energy: -120.113 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1333.037363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.037363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.943436 (E_RNA) where: Base-Base interactions energy: -960.324 where: short stacking energy: -408.730 Base-Backbone interact. energy: -0.779 local terms energy: -372.839626 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -82.095 flat angles C4'-P-C4' energy: -76.836 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -109.623 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: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1342.087955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.087955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.562819 (E_RNA) where: Base-Base interactions energy: -930.177 where: short stacking energy: -402.330 Base-Backbone interact. energy: 1.820 local terms energy: -414.205928 where: bonds (distance) C4'-P energy: -68.566 bonds (distance) P-C4' energy: -78.277 flat angles C4'-P-C4' energy: -94.619 flat angles P-C4'-P energy: -53.441 tors. eta vs tors. theta energy: -119.302 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: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1244.622683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.622683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.568060 (E_RNA) where: Base-Base interactions energy: -853.417 where: short stacking energy: -361.295 Base-Backbone interact. energy: -0.801 local terms energy: -391.349935 where: bonds (distance) C4'-P energy: -67.877 bonds (distance) P-C4' energy: -74.089 flat angles C4'-P-C4' energy: -85.686 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -103.162 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1236.129904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.129904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.988429 (E_RNA) where: Base-Base interactions energy: -876.611 where: short stacking energy: -369.582 Base-Backbone interact. energy: -1.223 local terms energy: -359.154021 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -108.764 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1107.230403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.230403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.054020 (E_RNA) where: Base-Base interactions energy: -786.995 where: short stacking energy: -332.397 Base-Backbone interact. energy: 3.413 local terms energy: -324.471861 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -77.393 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -80.812 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -964.260402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.260402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.252578 (E_RNA) where: Base-Base interactions energy: -660.967 where: short stacking energy: -273.267 Base-Backbone interact. energy: 0.280 local terms energy: -312.565632 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -75.016 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -76.268 Dist. restrs. and SS energy: 8.992 (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: 81 Temperature: 1.350000 Total energy: -949.105327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.105327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.867069 (E_RNA) where: Base-Base interactions energy: -652.759 where: short stacking energy: -277.915 Base-Backbone interact. energy: -1.652 local terms energy: -299.455211 where: bonds (distance) C4'-P energy: -61.911 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -72.239 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -74.152 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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1429.882014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.882014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.382759 (E_RNA) where: Base-Base interactions energy: -1008.640 where: short stacking energy: -442.465 Base-Backbone interact. energy: -0.240 local terms energy: -421.502882 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -81.485 flat angles C4'-P-C4' energy: -92.068 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -124.562 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1419.474345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.474345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.687424 (E_RNA) where: Base-Base interactions energy: -995.171 where: short stacking energy: -420.918 Base-Backbone interact. energy: -1.294 local terms energy: -423.222030 where: bonds (distance) C4'-P energy: -76.819 bonds (distance) P-C4' energy: -82.773 flat angles C4'-P-C4' energy: -83.394 flat angles P-C4'-P energy: -61.803 tors. eta vs tors. theta energy: -118.433 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1390.533755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.533755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.145123 (E_RNA) where: Base-Base interactions energy: -987.732 where: short stacking energy: -415.815 Base-Backbone interact. energy: -1.316 local terms energy: -402.096589 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -75.476 flat angles C4'-P-C4' energy: -88.718 flat angles P-C4'-P energy: -63.653 tors. eta vs tors. theta energy: -119.935 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1331.724646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.724646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.579193 (E_RNA) where: Base-Base interactions energy: -943.031 where: short stacking energy: -384.487 Base-Backbone interact. energy: -2.351 local terms energy: -392.197119 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -62.842 tors. eta vs tors. theta energy: -116.794 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1311.889985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.889985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.277549 (E_RNA) where: Base-Base interactions energy: -925.317 where: short stacking energy: -399.468 Base-Backbone interact. energy: -0.404 local terms energy: -386.556133 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -73.153 flat angles C4'-P-C4' energy: -78.647 flat angles P-C4'-P energy: -54.138 tors. eta vs tors. theta energy: -119.235 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1256.495732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.495732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.077224 (E_RNA) where: Base-Base interactions energy: -881.459 where: short stacking energy: -367.293 Base-Backbone interact. energy: -1.210 local terms energy: -374.408238 where: bonds (distance) C4'-P energy: -72.576 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -84.595 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -103.738 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1221.819693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.819693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.440531 (E_RNA) where: Base-Base interactions energy: -877.564 where: short stacking energy: -350.538 Base-Backbone interact. energy: 0.975 local terms energy: -345.851776 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -79.258 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -102.198 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1131.448649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.448649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.396689 (E_RNA) where: Base-Base interactions energy: -822.276 where: short stacking energy: -340.688 Base-Backbone interact. energy: -1.202 local terms energy: -308.919232 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -69.567 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -90.422 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: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1008.148604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.148604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.213787 (E_RNA) where: Base-Base interactions energy: -737.859 where: short stacking energy: -284.013 Base-Backbone interact. energy: 4.964 local terms energy: -282.318632 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -69.035 Dist. restrs. and SS energy: 7.065 (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: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -906.875017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.875017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.873637 (E_RNA) where: Base-Base interactions energy: -621.741 where: short stacking energy: -260.036 Base-Backbone interact. energy: 0.345 local terms energy: -290.477616 where: bonds (distance) C4'-P energy: -61.444 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -55.468 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: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1444.391706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.391706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.079623 (E_RNA) where: Base-Base interactions energy: -1025.617 where: short stacking energy: -443.535 Base-Backbone interact. energy: -2.597 local terms energy: -416.865791 where: bonds (distance) C4'-P energy: -68.519 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -86.168 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -128.464 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: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1429.801574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.801574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.502548 (E_RNA) where: Base-Base interactions energy: -999.755 where: short stacking energy: -429.625 Base-Backbone interact. energy: 0.529 local terms energy: -431.276424 where: bonds (distance) C4'-P energy: -76.381 bonds (distance) P-C4' energy: -73.702 flat angles C4'-P-C4' energy: -90.906 flat angles P-C4'-P energy: -64.849 tors. eta vs tors. theta energy: -125.437 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1395.325006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.325006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.466909 (E_RNA) where: Base-Base interactions energy: -987.716 where: short stacking energy: -403.165 Base-Backbone interact. energy: -2.222 local terms energy: -405.528563 where: bonds (distance) C4'-P energy: -79.586 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -82.045 flat angles P-C4'-P energy: -59.880 tors. eta vs tors. theta energy: -118.276 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1336.180236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.180236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.104066 (E_RNA) where: Base-Base interactions energy: -942.577 where: short stacking energy: -402.413 Base-Backbone interact. energy: -2.690 local terms energy: -391.837369 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -85.649 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -123.135 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1318.134111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.134111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.155592 (E_RNA) where: Base-Base interactions energy: -929.470 where: short stacking energy: -397.829 Base-Backbone interact. energy: -0.106 local terms energy: -390.580140 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -85.154 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -119.336 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1235.011648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.011648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.738475 (E_RNA) where: Base-Base interactions energy: -875.333 where: short stacking energy: -363.984 Base-Backbone interact. energy: -1.141 local terms energy: -359.264595 where: bonds (distance) C4'-P energy: -76.621 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -99.545 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1211.393652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.393652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.869112 (E_RNA) where: Base-Base interactions energy: -841.240 where: short stacking energy: -370.157 Base-Backbone interact. energy: -0.888 local terms energy: -369.741230 where: bonds (distance) C4'-P energy: -70.896 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -76.288 flat angles P-C4'-P energy: -51.650 tors. eta vs tors. theta energy: -113.216 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1131.227212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.227212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.079030 (E_RNA) where: Base-Base interactions energy: -805.090 where: short stacking energy: -335.098 Base-Backbone interact. energy: 1.656 local terms energy: -328.644598 where: bonds (distance) C4'-P energy: -62.545 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -94.254 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: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -985.493244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.493244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.126097 (E_RNA) where: Base-Base interactions energy: -700.363 where: short stacking energy: -285.704 Base-Backbone interact. energy: -1.275 local terms energy: -288.488712 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -70.977 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -972.194723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.194723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.475308 (E_RNA) where: Base-Base interactions energy: -692.055 where: short stacking energy: -294.615 Base-Backbone interact. energy: -2.080 local terms energy: -281.340873 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -70.856 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1457.998401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.998401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.146667 (E_RNA) where: Base-Base interactions energy: -1024.610 where: short stacking energy: -449.032 Base-Backbone interact. energy: 0.012 local terms energy: -433.548951 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -73.818 flat angles C4'-P-C4' energy: -92.421 flat angles P-C4'-P energy: -61.745 tors. eta vs tors. theta energy: -131.015 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1418.419450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.419450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.705396 (E_RNA) where: Base-Base interactions energy: -1000.739 where: short stacking energy: -424.393 Base-Backbone interact. energy: -0.604 local terms energy: -417.363016 where: bonds (distance) C4'-P energy: -70.686 bonds (distance) P-C4' energy: -78.571 flat angles C4'-P-C4' energy: -83.262 flat angles P-C4'-P energy: -59.608 tors. eta vs tors. theta energy: -125.237 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: 84 Temperature: 1.000000 Total energy: -1373.919595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.919595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.303518 (E_RNA) where: Base-Base interactions energy: -973.851 where: short stacking energy: -435.594 Base-Backbone interact. energy: -2.260 local terms energy: -398.192367 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -72.919 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -128.039 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1354.404980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.404980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.997816 (E_RNA) where: Base-Base interactions energy: -948.506 where: short stacking energy: -412.300 Base-Backbone interact. energy: -0.958 local terms energy: -405.533815 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -64.822 flat angles C4'-P-C4' energy: -85.055 flat angles P-C4'-P energy: -66.903 tors. eta vs tors. theta energy: -118.457 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: 84 Temperature: 1.100000 Total energy: -1274.378921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.378921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.856670 (E_RNA) where: Base-Base interactions energy: -902.397 where: short stacking energy: -367.949 Base-Backbone interact. energy: -0.937 local terms energy: -373.523290 where: bonds (distance) C4'-P energy: -63.170 bonds (distance) P-C4' energy: -67.002 flat angles C4'-P-C4' energy: -84.435 flat angles P-C4'-P energy: -53.913 tors. eta vs tors. theta energy: -105.002 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1225.107077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.107077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.720185 (E_RNA) where: Base-Base interactions energy: -863.200 where: short stacking energy: -351.670 Base-Backbone interact. energy: -0.196 local terms energy: -362.324164 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -82.172 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -95.836 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1205.509156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.509156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.377835 (E_RNA) where: Base-Base interactions energy: -867.904 where: short stacking energy: -379.523 Base-Backbone interact. energy: -1.388 local terms energy: -337.085593 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -75.306 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -100.473 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: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1166.749513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.749513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.522054 (E_RNA) where: Base-Base interactions energy: -805.974 where: short stacking energy: -334.077 Base-Backbone interact. energy: -0.593 local terms energy: -360.955370 where: bonds (distance) C4'-P energy: -64.987 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -78.675 flat angles P-C4'-P energy: -54.862 tors. eta vs tors. theta energy: -95.393 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: 84 Temperature: 1.300000 Total energy: -986.588536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.588536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.327909 (E_RNA) where: Base-Base interactions energy: -682.547 where: short stacking energy: -290.910 Base-Backbone interact. energy: -1.329 local terms energy: -311.451713 where: bonds (distance) C4'-P energy: -62.144 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -72.341 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -68.125 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. 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: -1066.293094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.293094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.941542 (E_RNA) where: Base-Base interactions energy: -775.982 where: short stacking energy: -312.626 Base-Backbone interact. energy: -2.775 local terms energy: -294.184560 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -79.114 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -84.921 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1451.970699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.970699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.524895 (E_RNA) where: Base-Base interactions energy: -1013.391 where: short stacking energy: -440.634 Base-Backbone interact. energy: -1.145 local terms energy: -437.988988 where: bonds (distance) C4'-P energy: -72.697 bonds (distance) P-C4' energy: -79.269 flat angles C4'-P-C4' energy: -94.197 flat angles P-C4'-P energy: -62.904 tors. eta vs tors. theta energy: -128.922 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1397.828996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.828996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.420795 (E_RNA) where: Base-Base interactions energy: -980.603 where: short stacking energy: -417.691 Base-Backbone interact. energy: -1.186 local terms energy: -416.631464 where: bonds (distance) C4'-P energy: -81.720 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -85.866 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -127.158 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1383.542172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.542172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.251081 (E_RNA) where: Base-Base interactions energy: -954.825 where: short stacking energy: -410.020 Base-Backbone interact. energy: 0.867 local terms energy: -430.293582 where: bonds (distance) C4'-P energy: -75.482 bonds (distance) P-C4' energy: -79.597 flat angles C4'-P-C4' energy: -88.043 flat angles P-C4'-P energy: -57.953 tors. eta vs tors. theta energy: -129.219 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1355.740738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.740738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.370771 (E_RNA) where: Base-Base interactions energy: -950.073 where: short stacking energy: -411.922 Base-Backbone interact. energy: -0.657 local terms energy: -405.640585 where: bonds (distance) C4'-P energy: -74.013 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -87.008 flat angles P-C4'-P energy: -58.804 tors. eta vs tors. theta energy: -126.739 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: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1304.394559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.394559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.303122 (E_RNA) where: Base-Base interactions energy: -909.475 where: short stacking energy: -379.692 Base-Backbone interact. energy: -2.335 local terms energy: -393.493173 where: bonds (distance) C4'-P energy: -79.519 bonds (distance) P-C4' energy: -70.247 flat angles C4'-P-C4' energy: -82.812 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -108.488 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1267.575899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.575899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.314698 (E_RNA) where: Base-Base interactions energy: -891.802 where: short stacking energy: -386.821 Base-Backbone interact. energy: -1.241 local terms energy: -375.271609 where: bonds (distance) C4'-P energy: -67.884 bonds (distance) P-C4' energy: -76.104 flat angles C4'-P-C4' energy: -79.018 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -117.349 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: 85 Temperature: 1.200000 Total energy: -1218.190710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.190710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.596293 (E_RNA) where: Base-Base interactions energy: -864.891 where: short stacking energy: -371.909 Base-Backbone interact. energy: -1.718 local terms energy: -351.986455 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -75.802 flat angles P-C4'-P energy: -49.646 tors. eta vs tors. theta energy: -102.756 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1155.609045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.609045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.211225 (E_RNA) where: Base-Base interactions energy: -840.085 where: short stacking energy: -354.048 Base-Backbone interact. energy: 3.218 local terms energy: -320.343571 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -96.718 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -963.645134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.645134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.398975 (E_RNA) where: Base-Base interactions energy: -693.255 where: short stacking energy: -280.255 Base-Backbone interact. energy: -2.405 local terms energy: -271.739076 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. 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: -1091.562118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.562118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.637970 (E_RNA) where: Base-Base interactions energy: -774.605 where: short stacking energy: -322.631 Base-Backbone interact. energy: 5.612 local terms energy: -325.644922 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -92.982 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1439.715989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.715989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.952651 (E_RNA) where: Base-Base interactions energy: -1013.884 where: short stacking energy: -438.930 Base-Backbone interact. energy: -1.081 local terms energy: -424.987804 where: bonds (distance) C4'-P energy: -67.667 bonds (distance) P-C4' energy: -69.606 flat angles C4'-P-C4' energy: -93.062 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -136.130 Dist. restrs. and SS energy: 0.237 (S_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: -1444.087789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.087789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.519537 (E_RNA) where: Base-Base interactions energy: -981.862 where: short stacking energy: -423.083 Base-Backbone interact. energy: -0.862 local terms energy: -461.796144 where: bonds (distance) C4'-P energy: -85.164 bonds (distance) P-C4' energy: -82.798 flat angles C4'-P-C4' energy: -91.157 flat angles P-C4'-P energy: -68.869 tors. eta vs tors. theta energy: -133.809 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1405.766263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.766263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.465466 (E_RNA) where: Base-Base interactions energy: -994.208 where: short stacking energy: -433.070 Base-Backbone interact. energy: -1.065 local terms energy: -411.192751 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -73.781 flat angles C4'-P-C4' energy: -86.847 flat angles P-C4'-P energy: -60.202 tors. eta vs tors. theta energy: -121.553 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1358.224889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.224889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.078861 (E_RNA) where: Base-Base interactions energy: -973.714 where: short stacking energy: -430.898 Base-Backbone interact. energy: 3.349 local terms energy: -388.713800 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -78.253 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -120.367 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: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1297.438477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.438477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.853981 (E_RNA) where: Base-Base interactions energy: -897.548 where: short stacking energy: -372.023 Base-Backbone interact. energy: -1.575 local terms energy: -399.730618 where: bonds (distance) C4'-P energy: -72.204 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -82.455 flat angles P-C4'-P energy: -57.730 tors. eta vs tors. theta energy: -113.107 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1288.799815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.799815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.580206 (E_RNA) where: Base-Base interactions energy: -906.962 where: short stacking energy: -391.366 Base-Backbone interact. energy: -1.511 local terms energy: -381.107206 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -73.805 flat angles C4'-P-C4' energy: -87.881 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -110.898 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1136.584786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.584786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.976679 (E_RNA) where: Base-Base interactions energy: -794.354 where: short stacking energy: -335.080 Base-Backbone interact. energy: 3.493 local terms energy: -346.115613 where: bonds (distance) C4'-P energy: -65.799 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -91.979 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1172.951190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.951190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.749900 (E_RNA) where: Base-Base interactions energy: -826.350 where: short stacking energy: -345.368 Base-Backbone interact. energy: 0.694 local terms energy: -348.093888 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -70.111 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -103.570 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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1101.789132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.789132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.951660 (E_RNA) where: Base-Base interactions energy: -810.119 where: short stacking energy: -315.526 Base-Backbone interact. energy: 3.813 local terms energy: -302.645208 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -92.398 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -945.238366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.238366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.962487 (E_RNA) where: Base-Base interactions energy: -651.849 where: short stacking energy: -261.913 Base-Backbone interact. energy: -2.111 local terms energy: -296.002723 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -70.462 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1449.163288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.163288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.693075 (E_RNA) where: Base-Base interactions energy: -1026.390 where: short stacking energy: -435.247 Base-Backbone interact. energy: -0.019 local terms energy: -423.284643 where: bonds (distance) C4'-P energy: -72.553 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -87.526 flat angles P-C4'-P energy: -61.556 tors. eta vs tors. theta energy: -127.555 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1423.441510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.441510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.893081 (E_RNA) where: Base-Base interactions energy: -984.691 where: short stacking energy: -439.865 Base-Backbone interact. energy: -2.313 local terms energy: -436.888977 where: bonds (distance) C4'-P energy: -66.719 bonds (distance) P-C4' energy: -84.012 flat angles C4'-P-C4' energy: -90.305 flat angles P-C4'-P energy: -65.817 tors. eta vs tors. theta energy: -130.036 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1402.182853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.182853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.086231 (E_RNA) where: Base-Base interactions energy: -997.715 where: short stacking energy: -413.140 Base-Backbone interact. energy: -0.876 local terms energy: -404.494881 where: bonds (distance) C4'-P energy: -72.155 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -87.029 flat angles P-C4'-P energy: -57.699 tors. eta vs tors. theta energy: -123.487 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1328.193063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.193063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.134512 (E_RNA) where: Base-Base interactions energy: -940.651 where: short stacking energy: -395.343 Base-Backbone interact. energy: -0.560 local terms energy: -387.923852 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -77.587 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -56.301 tors. eta vs tors. theta energy: -113.040 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1317.456134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.456134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.671237 (E_RNA) where: Base-Base interactions energy: -936.085 where: short stacking energy: -418.049 Base-Backbone interact. energy: -3.074 local terms energy: -379.512174 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -91.965 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -121.285 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1265.479686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.479686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.075664 (E_RNA) where: Base-Base interactions energy: -890.916 where: short stacking energy: -382.425 Base-Backbone interact. energy: -1.919 local terms energy: -373.240070 where: bonds (distance) C4'-P energy: -69.910 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -84.618 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -114.301 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1173.408589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.408589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.417237 (E_RNA) where: Base-Base interactions energy: -828.950 where: short stacking energy: -353.900 Base-Backbone interact. energy: -2.368 local terms energy: -343.098744 where: bonds (distance) C4'-P energy: -72.209 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -78.073 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -94.070 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: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1114.180199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.180199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.224632 (E_RNA) where: Base-Base interactions energy: -789.458 where: short stacking energy: -317.172 Base-Backbone interact. energy: 0.223 local terms energy: -331.989781 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -82.805 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1149.297719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.297719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.965553 (E_RNA) where: Base-Base interactions energy: -827.103 where: short stacking energy: -342.918 Base-Backbone interact. energy: 1.840 local terms energy: -325.702820 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -69.060 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -103.281 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: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -939.440421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.440421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.222944 (E_RNA) where: Base-Base interactions energy: -693.565 where: short stacking energy: -257.563 Base-Backbone interact. energy: 10.804 local terms energy: -268.461174 where: bonds (distance) C4'-P energy: -63.375 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 11.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1452.127198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.127198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.002940 (E_RNA) where: Base-Base interactions energy: -1018.952 where: short stacking energy: -451.339 Base-Backbone interact. energy: -1.650 local terms energy: -432.400143 where: bonds (distance) C4'-P energy: -81.056 bonds (distance) P-C4' energy: -73.759 flat angles C4'-P-C4' energy: -91.983 flat angles P-C4'-P energy: -50.862 tors. eta vs tors. theta energy: -134.741 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: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1440.384841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.384841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.538676 (E_RNA) where: Base-Base interactions energy: -1013.404 where: short stacking energy: -445.159 Base-Backbone interact. energy: 2.940 local terms energy: -430.075221 where: bonds (distance) C4'-P energy: -71.225 bonds (distance) P-C4' energy: -71.935 flat angles C4'-P-C4' energy: -88.553 flat angles P-C4'-P energy: -68.074 tors. eta vs tors. theta energy: -130.288 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1397.350519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.350519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.847569 (E_RNA) where: Base-Base interactions energy: -971.948 where: short stacking energy: -401.778 Base-Backbone interact. energy: -1.740 local terms energy: -424.159254 where: bonds (distance) C4'-P energy: -83.578 bonds (distance) P-C4' energy: -74.437 flat angles C4'-P-C4' energy: -90.541 flat angles P-C4'-P energy: -56.230 tors. eta vs tors. theta energy: -119.373 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1366.562913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.562913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.056249 (E_RNA) where: Base-Base interactions energy: -977.255 where: short stacking energy: -424.205 Base-Backbone interact. energy: -2.036 local terms energy: -387.765918 where: bonds (distance) C4'-P energy: -63.824 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -82.654 flat angles P-C4'-P energy: -61.436 tors. eta vs tors. theta energy: -114.848 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1307.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.644746 (E_RNA) where: Base-Base interactions energy: -928.318 where: short stacking energy: -397.682 Base-Backbone interact. energy: -1.831 local terms energy: -378.495992 where: bonds (distance) C4'-P energy: -67.563 bonds (distance) P-C4' energy: -65.934 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -56.673 tors. eta vs tors. theta energy: -113.907 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1293.157921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.157921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.016295 (E_RNA) where: Base-Base interactions energy: -892.115 where: short stacking energy: -405.468 Base-Backbone interact. energy: -0.358 local terms energy: -401.543072 where: bonds (distance) C4'-P energy: -72.610 bonds (distance) P-C4' energy: -77.845 flat angles C4'-P-C4' energy: -78.973 flat angles P-C4'-P energy: -50.747 tors. eta vs tors. theta energy: -121.368 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: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1199.618903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.618903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.317908 (E_RNA) where: Base-Base interactions energy: -886.887 where: short stacking energy: -363.630 Base-Backbone interact. energy: -1.800 local terms energy: -311.631295 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -68.659 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -94.762 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: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1092.408006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.408006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.757794 (E_RNA) where: Base-Base interactions energy: -792.926 where: short stacking energy: -314.339 Base-Backbone interact. energy: 6.809 local terms energy: -310.640254 where: bonds (distance) C4'-P energy: -61.570 bonds (distance) P-C4' energy: -57.702 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -82.215 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1131.691929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.691929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.375338 (E_RNA) where: Base-Base interactions energy: -827.660 where: short stacking energy: -333.193 Base-Backbone interact. energy: 4.283 local terms energy: -308.999130 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -61.675 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -92.711 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -971.255989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.255989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.958112 (E_RNA) where: Base-Base interactions energy: -697.398 where: short stacking energy: -272.960 Base-Backbone interact. energy: -0.101 local terms energy: -281.459061 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -71.718 Dist. restrs. and SS energy: 7.702 (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: 89 Temperature: 0.900000 Total energy: -1456.919428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.919428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.211343 (E_RNA) where: Base-Base interactions energy: -1028.939 where: short stacking energy: -442.290 Base-Backbone interact. energy: -1.164 local terms energy: -427.108311 where: bonds (distance) C4'-P energy: -67.624 bonds (distance) P-C4' energy: -79.243 flat angles C4'-P-C4' energy: -82.809 flat angles P-C4'-P energy: -64.513 tors. eta vs tors. theta energy: -132.919 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: 89 Temperature: 0.950000 Total energy: -1410.173640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.173640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.907440 (E_RNA) where: Base-Base interactions energy: -970.853 where: short stacking energy: -428.164 Base-Backbone interact. energy: -2.070 local terms energy: -437.984280 where: bonds (distance) C4'-P energy: -78.603 bonds (distance) P-C4' energy: -80.006 flat angles C4'-P-C4' energy: -85.956 flat angles P-C4'-P energy: -66.729 tors. eta vs tors. theta energy: -126.691 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1375.647680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.647680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.022906 (E_RNA) where: Base-Base interactions energy: -982.939 where: short stacking energy: -407.791 Base-Backbone interact. energy: -0.689 local terms energy: -392.395151 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -77.790 flat angles C4'-P-C4' energy: -80.960 flat angles P-C4'-P energy: -61.245 tors. eta vs tors. theta energy: -115.395 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1328.176345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.176345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.828226 (E_RNA) where: Base-Base interactions energy: -925.980 where: short stacking energy: -392.036 Base-Backbone interact. energy: 1.214 local terms energy: -404.062578 where: bonds (distance) C4'-P energy: -70.281 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -57.720 tors. eta vs tors. theta energy: -115.959 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1321.357082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.357082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.055394 (E_RNA) where: Base-Base interactions energy: -953.808 where: short stacking energy: -410.135 Base-Backbone interact. energy: -1.274 local terms energy: -366.974155 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -83.267 flat angles P-C4'-P energy: -56.626 tors. eta vs tors. theta energy: -116.154 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1291.329374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.329374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.426878 (E_RNA) where: Base-Base interactions energy: -919.588 where: short stacking energy: -382.823 Base-Backbone interact. energy: -2.042 local terms energy: -370.796449 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -79.735 flat angles P-C4'-P energy: -55.879 tors. eta vs tors. theta energy: -112.529 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1246.579494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.579494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.352888 (E_RNA) where: Base-Base interactions energy: -891.937 where: short stacking energy: -382.586 Base-Backbone interact. energy: 3.872 local terms energy: -359.287457 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -112.137 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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1109.980668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.980668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.345219 (E_RNA) where: Base-Base interactions energy: -796.896 where: short stacking energy: -321.372 Base-Backbone interact. energy: 1.140 local terms energy: -320.588493 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -70.802 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -83.958 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1118.653856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.653856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.382661 (E_RNA) where: Base-Base interactions energy: -813.141 where: short stacking energy: -320.457 Base-Backbone interact. energy: -0.045 local terms energy: -306.196726 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -70.812 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -88.027 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1007.988373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.988373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.663421 (E_RNA) where: Base-Base interactions energy: -725.515 where: short stacking energy: -296.668 Base-Backbone interact. energy: 2.853 local terms energy: -292.000849 where: bonds (distance) C4'-P energy: -62.523 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: 6.675 (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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1430.754460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.754460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.290910 (E_RNA) where: Base-Base interactions energy: -993.105 where: short stacking energy: -438.355 Base-Backbone interact. energy: -1.923 local terms energy: -436.263555 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -81.762 flat angles C4'-P-C4' energy: -85.984 flat angles P-C4'-P energy: -66.383 tors. eta vs tors. theta energy: -131.948 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1432.408657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.408657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.733421 (E_RNA) where: Base-Base interactions energy: -1007.920 where: short stacking energy: -427.310 Base-Backbone interact. energy: 2.688 local terms energy: -427.501287 where: bonds (distance) C4'-P energy: -73.073 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -91.024 flat angles P-C4'-P energy: -62.068 tors. eta vs tors. theta energy: -128.340 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1401.392216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.392216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.742580 (E_RNA) where: Base-Base interactions energy: -1002.983 where: short stacking energy: -414.758 Base-Backbone interact. energy: -2.282 local terms energy: -396.477415 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -74.799 flat angles C4'-P-C4' energy: -86.707 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -117.592 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1341.118384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.118384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.623240 (E_RNA) where: Base-Base interactions energy: -951.542 where: short stacking energy: -417.886 Base-Backbone interact. energy: -3.341 local terms energy: -386.739907 where: bonds (distance) C4'-P energy: -68.202 bonds (distance) P-C4' energy: -66.949 flat angles C4'-P-C4' energy: -81.961 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -114.567 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: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1319.832743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.832743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.695305 (E_RNA) where: Base-Base interactions energy: -936.725 where: short stacking energy: -388.628 Base-Backbone interact. energy: -1.269 local terms energy: -383.701850 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -78.970 flat angles C4'-P-C4' energy: -82.956 flat angles P-C4'-P energy: -54.039 tors. eta vs tors. theta energy: -109.022 Dist. restrs. and SS energy: 1.863 (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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1270.213350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.213350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.593240 (E_RNA) where: Base-Base interactions energy: -917.084 where: short stacking energy: -376.277 Base-Backbone interact. energy: -2.630 local terms energy: -350.879324 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -80.997 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -110.627 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: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1249.515583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.515583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.073434 (E_RNA) where: Base-Base interactions energy: -875.351 where: short stacking energy: -359.026 Base-Backbone interact. energy: -0.456 local terms energy: -374.266245 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -79.070 flat angles C4'-P-C4' energy: -76.051 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -104.558 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: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1142.403154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.403154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.221344 (E_RNA) where: Base-Base interactions energy: -818.358 where: short stacking energy: -347.997 Base-Backbone interact. energy: -0.095 local terms energy: -332.768394 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -64.784 flat angles C4'-P-C4' energy: -78.425 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -95.112 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1115.177506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.177506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.797748 (E_RNA) where: Base-Base interactions energy: -817.101 where: short stacking energy: -338.004 Base-Backbone interact. energy: 2.297 local terms energy: -300.994171 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -69.768 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -88.426 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1013.343688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.343688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.576306 (E_RNA) where: Base-Base interactions energy: -716.162 where: short stacking energy: -297.095 Base-Backbone interact. energy: 1.131 local terms energy: -302.545231 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -78.159 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: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1442.945434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.945434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.277491 (E_RNA) where: Base-Base interactions energy: -1016.562 where: short stacking energy: -457.055 Base-Backbone interact. energy: -2.433 local terms energy: -424.282644 where: bonds (distance) C4'-P energy: -75.448 bonds (distance) P-C4' energy: -69.819 flat angles C4'-P-C4' energy: -87.257 flat angles P-C4'-P energy: -63.607 tors. eta vs tors. theta energy: -128.152 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1424.125630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.125630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.508516 (E_RNA) where: Base-Base interactions energy: -987.120 where: short stacking energy: -421.906 Base-Backbone interact. energy: -0.367 local terms energy: -437.021425 where: bonds (distance) C4'-P energy: -71.681 bonds (distance) P-C4' energy: -84.267 flat angles C4'-P-C4' energy: -93.904 flat angles P-C4'-P energy: -62.058 tors. eta vs tors. theta energy: -125.111 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1409.356065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.356065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.571767 (E_RNA) where: Base-Base interactions energy: -1001.506 where: short stacking energy: -439.669 Base-Backbone interact. energy: -1.604 local terms energy: -407.461986 where: bonds (distance) C4'-P energy: -62.426 bonds (distance) P-C4' energy: -78.983 flat angles C4'-P-C4' energy: -82.233 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -129.381 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1349.259486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.259486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.568343 (E_RNA) where: Base-Base interactions energy: -956.757 where: short stacking energy: -398.931 Base-Backbone interact. energy: 1.652 local terms energy: -394.462962 where: bonds (distance) C4'-P energy: -67.901 bonds (distance) P-C4' energy: -71.863 flat angles C4'-P-C4' energy: -84.919 flat angles P-C4'-P energy: -57.126 tors. eta vs tors. theta energy: -112.654 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1293.530254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.530254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.237300 (E_RNA) where: Base-Base interactions energy: -903.553 where: short stacking energy: -388.022 Base-Backbone interact. energy: 3.649 local terms energy: -394.332856 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -69.785 flat angles C4'-P-C4' energy: -81.945 flat angles P-C4'-P energy: -60.004 tors. eta vs tors. theta energy: -114.642 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1246.220088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.220088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.717090 (E_RNA) where: Base-Base interactions energy: -871.102 where: short stacking energy: -385.563 Base-Backbone interact. energy: -0.907 local terms energy: -374.708079 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -75.860 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -113.012 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: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1240.715685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.715685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.349965 (E_RNA) where: Base-Base interactions energy: -882.649 where: short stacking energy: -370.328 Base-Backbone interact. energy: -2.323 local terms energy: -356.377832 where: bonds (distance) C4'-P energy: -75.933 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -72.544 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -103.361 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: 91 Temperature: 1.250000 Total energy: -1141.048419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.048419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.355014 (E_RNA) where: Base-Base interactions energy: -831.435 where: short stacking energy: -343.010 Base-Backbone interact. energy: -2.459 local terms energy: -314.461355 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -63.605 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -97.314 Dist. restrs. and SS energy: 7.307 (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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1114.780463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.780463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.812577 (E_RNA) where: Base-Base interactions energy: -774.934 where: short stacking energy: -312.719 Base-Backbone interact. energy: -1.732 local terms energy: -339.146554 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -75.377 flat angles C4'-P-C4' energy: -72.319 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -87.627 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1005.450669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.450669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.873918 (E_RNA) where: Base-Base interactions energy: -708.647 where: short stacking energy: -288.503 Base-Backbone interact. energy: -1.038 local terms energy: -300.188930 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -51.556 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: 4.423 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1448.995257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.995257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.437174 (E_RNA) where: Base-Base interactions energy: -1008.784 where: short stacking energy: -431.734 Base-Backbone interact. energy: -3.265 local terms energy: -437.388870 where: bonds (distance) C4'-P energy: -86.014 bonds (distance) P-C4' energy: -74.130 flat angles C4'-P-C4' energy: -88.113 flat angles P-C4'-P energy: -63.415 tors. eta vs tors. theta energy: -125.717 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1400.040502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.040502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.845525 (E_RNA) where: Base-Base interactions energy: -987.109 where: short stacking energy: -424.805 Base-Backbone interact. energy: 0.071 local terms energy: -413.807637 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -82.461 flat angles C4'-P-C4' energy: -83.448 flat angles P-C4'-P energy: -63.776 tors. eta vs tors. theta energy: -117.382 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1421.702846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.702846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.082515 (E_RNA) where: Base-Base interactions energy: -1007.151 where: short stacking energy: -430.276 Base-Backbone interact. energy: -2.392 local terms energy: -412.539548 where: bonds (distance) C4'-P energy: -74.965 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -89.994 flat angles P-C4'-P energy: -55.379 tors. eta vs tors. theta energy: -127.086 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1359.827978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.827978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.415798 (E_RNA) where: Base-Base interactions energy: -969.767 where: short stacking energy: -428.828 Base-Backbone interact. energy: 0.745 local terms energy: -391.393830 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -82.307 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -123.869 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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1288.630704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.630704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.051446 (E_RNA) where: Base-Base interactions energy: -918.567 where: short stacking energy: -377.969 Base-Backbone interact. energy: -2.038 local terms energy: -368.446519 where: bonds (distance) C4'-P energy: -63.875 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -111.977 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1264.346648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.346648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.480425 (E_RNA) where: Base-Base interactions energy: -909.611 where: short stacking energy: -381.747 Base-Backbone interact. energy: -2.008 local terms energy: -353.861737 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -60.100 tors. eta vs tors. theta energy: -114.035 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1205.237446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.237446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.727947 (E_RNA) where: Base-Base interactions energy: -858.484 where: short stacking energy: -348.692 Base-Backbone interact. energy: -0.922 local terms energy: -346.322075 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -52.349 tors. eta vs tors. theta energy: -94.144 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1148.482396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.482396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.071948 (E_RNA) where: Base-Base interactions energy: -834.936 where: short stacking energy: -344.705 Base-Backbone interact. energy: -0.782 local terms energy: -320.353519 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -73.117 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -101.445 Dist. restrs. and SS energy: 7.590 (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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1166.986598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.986598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.352357 (E_RNA) where: Base-Base interactions energy: -839.877 where: short stacking energy: -362.912 Base-Backbone interact. energy: 0.782 local terms energy: -330.257579 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -80.077 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -97.977 Dist. restrs. and SS energy: 2.366 (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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -957.211245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.211245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.203072 (E_RNA) where: Base-Base interactions energy: -677.210 where: short stacking energy: -276.415 Base-Backbone interact. energy: -0.338 local terms energy: -288.655341 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. 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: -1452.044200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.044200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.339179 (E_RNA) where: Base-Base interactions energy: -1033.147 where: short stacking energy: -471.205 Base-Backbone interact. energy: 0.427 local terms energy: -419.618744 where: bonds (distance) C4'-P energy: -75.948 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -84.072 flat angles P-C4'-P energy: -62.493 tors. eta vs tors. theta energy: -133.350 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: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1412.391108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.391108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.700149 (E_RNA) where: Base-Base interactions energy: -989.981 where: short stacking energy: -421.116 Base-Backbone interact. energy: -1.779 local terms energy: -420.939689 where: bonds (distance) C4'-P energy: -78.916 bonds (distance) P-C4' energy: -80.565 flat angles C4'-P-C4' energy: -85.731 flat angles P-C4'-P energy: -61.024 tors. eta vs tors. theta energy: -114.704 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1406.530764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.530764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.364687 (E_RNA) where: Base-Base interactions energy: -974.906 where: short stacking energy: -420.955 Base-Backbone interact. energy: -1.374 local terms energy: -431.085329 where: bonds (distance) C4'-P energy: -77.572 bonds (distance) P-C4' energy: -70.980 flat angles C4'-P-C4' energy: -89.651 flat angles P-C4'-P energy: -67.452 tors. eta vs tors. theta energy: -125.429 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1374.024745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.024745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.333501 (E_RNA) where: Base-Base interactions energy: -970.065 where: short stacking energy: -414.671 Base-Backbone interact. energy: -1.875 local terms energy: -402.393874 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -80.573 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -123.775 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1289.156483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.156483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.789938 (E_RNA) where: Base-Base interactions energy: -912.606 where: short stacking energy: -384.227 Base-Backbone interact. energy: 1.002 local terms energy: -378.186048 where: bonds (distance) C4'-P energy: -78.552 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -77.692 flat angles P-C4'-P energy: -52.726 tors. eta vs tors. theta energy: -106.161 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1260.503986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.503986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.802906 (E_RNA) where: Base-Base interactions energy: -889.546 where: short stacking energy: -390.103 Base-Backbone interact. energy: -0.975 local terms energy: -370.281743 where: bonds (distance) C4'-P energy: -65.397 bonds (distance) P-C4' energy: -76.060 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -106.988 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1219.721964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.721964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.265484 (E_RNA) where: Base-Base interactions energy: -876.969 where: short stacking energy: -371.779 Base-Backbone interact. energy: 2.149 local terms energy: -345.445466 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -77.136 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -106.109 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: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1193.301344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.301344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.054651 (E_RNA) where: Base-Base interactions energy: -839.612 where: short stacking energy: -343.498 Base-Backbone interact. energy: -1.600 local terms energy: -352.843046 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -80.791 flat angles C4'-P-C4' energy: -69.877 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -102.795 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: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1122.507329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.507329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.184897 (E_RNA) where: Base-Base interactions energy: -787.743 where: short stacking energy: -316.359 Base-Backbone interact. energy: -3.888 local terms energy: -335.553261 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -81.457 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -90.609 Dist. restrs. and SS energy: 4.678 (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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -956.298373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.298373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.192584 (E_RNA) where: Base-Base interactions energy: -666.113 where: short stacking energy: -281.956 Base-Backbone interact. energy: 1.551 local terms energy: -301.631184 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -68.812 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. 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: -1447.482620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.482620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.001062 (E_RNA) where: Base-Base interactions energy: -1015.900 where: short stacking energy: -439.922 Base-Backbone interact. energy: 0.021 local terms energy: -432.121427 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -75.633 flat angles C4'-P-C4' energy: -96.479 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -129.300 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1407.073039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.073039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.801572 (E_RNA) where: Base-Base interactions energy: -995.336 where: short stacking energy: -416.059 Base-Backbone interact. energy: -1.493 local terms energy: -410.972972 where: bonds (distance) C4'-P energy: -76.288 bonds (distance) P-C4' energy: -72.485 flat angles C4'-P-C4' energy: -88.252 flat angles P-C4'-P energy: -57.549 tors. eta vs tors. theta energy: -116.398 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1403.190885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.190885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.904585 (E_RNA) where: Base-Base interactions energy: -982.265 where: short stacking energy: -419.480 Base-Backbone interact. energy: -1.485 local terms energy: -420.153951 where: bonds (distance) C4'-P energy: -73.826 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -80.420 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -131.942 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1359.795781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.795781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.590202 (E_RNA) where: Base-Base interactions energy: -960.581 where: short stacking energy: -427.859 Base-Backbone interact. energy: -2.147 local terms energy: -397.862624 where: bonds (distance) C4'-P energy: -71.551 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -85.072 flat angles P-C4'-P energy: -52.876 tors. eta vs tors. theta energy: -120.922 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1294.382192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.382192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.907268 (E_RNA) where: Base-Base interactions energy: -919.061 where: short stacking energy: -385.917 Base-Backbone interact. energy: -3.258 local terms energy: -372.587750 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -87.943 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -111.277 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1261.387101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.387101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.412452 (E_RNA) where: Base-Base interactions energy: -899.650 where: short stacking energy: -399.122 Base-Backbone interact. energy: -0.270 local terms energy: -362.492111 where: bonds (distance) C4'-P energy: -56.318 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -73.695 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -118.164 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1223.770954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.770954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.392033 (E_RNA) where: Base-Base interactions energy: -871.828 where: short stacking energy: -354.491 Base-Backbone interact. energy: -2.200 local terms energy: -350.364644 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -77.862 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -102.336 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1185.828484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.828484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.746889 (E_RNA) where: Base-Base interactions energy: -839.037 where: short stacking energy: -348.391 Base-Backbone interact. energy: 0.909 local terms energy: -348.618542 where: bonds (distance) C4'-P energy: -69.767 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -76.668 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -96.978 Dist. restrs. and SS energy: 0.918 (S_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: 94 Temperature: 1.300000 Total energy: -1095.386624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.386624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.208861 (E_RNA) where: Base-Base interactions energy: -765.554 where: short stacking energy: -309.734 Base-Backbone interact. energy: -1.303 local terms energy: -335.352447 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -80.637 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -89.333 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -938.568312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.568312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.027071 (E_RNA) where: Base-Base interactions energy: -655.501 where: short stacking energy: -274.293 Base-Backbone interact. energy: -1.590 local terms energy: -283.936557 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -69.564 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. 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: -1454.768811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.768811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.838710 (E_RNA) where: Base-Base interactions energy: -1021.273 where: short stacking energy: -437.848 Base-Backbone interact. energy: -0.969 local terms energy: -432.596521 where: bonds (distance) C4'-P energy: -67.605 bonds (distance) P-C4' energy: -77.132 flat angles C4'-P-C4' energy: -93.157 flat angles P-C4'-P energy: -64.809 tors. eta vs tors. theta energy: -129.892 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1423.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.818395 (E_RNA) where: Base-Base interactions energy: -986.113 where: short stacking energy: -440.662 Base-Backbone interact. energy: -0.395 local terms energy: -438.310080 where: bonds (distance) C4'-P energy: -79.020 bonds (distance) P-C4' energy: -84.871 flat angles C4'-P-C4' energy: -85.008 flat angles P-C4'-P energy: -62.472 tors. eta vs tors. theta energy: -126.940 Dist. restrs. and SS energy: 1.093 (S_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: 95 Temperature: 1.000000 Total energy: -1382.390012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.390012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.780419 (E_RNA) where: Base-Base interactions energy: -992.162 where: short stacking energy: -426.099 Base-Backbone interact. energy: 1.643 local terms energy: -392.262066 where: bonds (distance) C4'-P energy: -61.768 bonds (distance) P-C4' energy: -71.401 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -62.566 tors. eta vs tors. theta energy: -119.748 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1337.413998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.413998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.825975 (E_RNA) where: Base-Base interactions energy: -941.455 where: short stacking energy: -410.659 Base-Backbone interact. energy: 0.386 local terms energy: -396.756956 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -75.900 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -56.674 tors. eta vs tors. theta energy: -120.633 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1327.261626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.261626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.530540 (E_RNA) where: Base-Base interactions energy: -967.555 where: short stacking energy: -407.755 Base-Backbone interact. energy: -1.055 local terms energy: -359.920443 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -114.362 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1277.790754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.790754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.510295 (E_RNA) where: Base-Base interactions energy: -932.887 where: short stacking energy: -392.416 Base-Backbone interact. energy: 1.728 local terms energy: -347.351149 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -113.623 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1223.701224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.701224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.799283 (E_RNA) where: Base-Base interactions energy: -869.036 where: short stacking energy: -364.655 Base-Backbone interact. energy: -2.023 local terms energy: -353.739893 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -71.450 flat angles C4'-P-C4' energy: -72.414 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -114.151 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1178.656177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.656177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.546662 (E_RNA) where: Base-Base interactions energy: -844.646 where: short stacking energy: -347.056 Base-Backbone interact. energy: 0.791 local terms energy: -335.691957 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -63.603 flat angles C4'-P-C4' energy: -74.386 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -89.744 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1067.962948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.962948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.755106 (E_RNA) where: Base-Base interactions energy: -781.392 where: short stacking energy: -313.682 Base-Backbone interact. energy: 4.325 local terms energy: -298.687697 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -81.940 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -918.964641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.964641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.753262 (E_RNA) where: Base-Base interactions energy: -646.365 where: short stacking energy: -260.881 Base-Backbone interact. energy: -0.985 local terms energy: -280.403339 where: bonds (distance) C4'-P energy: -64.311 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. 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: -1437.458332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.458332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.645047 (E_RNA) where: Base-Base interactions energy: -997.981 where: short stacking energy: -426.395 Base-Backbone interact. energy: -1.388 local terms energy: -438.275972 where: bonds (distance) C4'-P energy: -79.412 bonds (distance) P-C4' energy: -78.102 flat angles C4'-P-C4' energy: -93.222 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -124.532 Dist. restrs. and SS energy: 0.187 (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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1433.845513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.845513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.073301 (E_RNA) where: Base-Base interactions energy: -1003.398 where: short stacking energy: -434.246 Base-Backbone interact. energy: -1.775 local terms energy: -428.900784 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -69.455 flat angles C4'-P-C4' energy: -92.536 flat angles P-C4'-P energy: -66.064 tors. eta vs tors. theta energy: -130.864 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1389.989039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.989039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.348384 (E_RNA) where: Base-Base interactions energy: -990.193 where: short stacking energy: -419.679 Base-Backbone interact. energy: -1.859 local terms energy: -398.295904 where: bonds (distance) C4'-P energy: -66.388 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -82.795 flat angles P-C4'-P energy: -58.590 tors. eta vs tors. theta energy: -120.218 Dist. restrs. and SS energy: 0.359 (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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1321.427113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.427113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.312947 (E_RNA) where: Base-Base interactions energy: -921.725 where: short stacking energy: -394.131 Base-Backbone interact. energy: -0.907 local terms energy: -399.681074 where: bonds (distance) C4'-P energy: -71.403 bonds (distance) P-C4' energy: -78.587 flat angles C4'-P-C4' energy: -78.546 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -118.238 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: 96 Temperature: 1.100000 Total energy: -1314.867191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.867191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.895950 (E_RNA) where: Base-Base interactions energy: -937.710 where: short stacking energy: -399.397 Base-Backbone interact. energy: -1.798 local terms energy: -376.387855 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -66.298 flat angles C4'-P-C4' energy: -82.613 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -110.631 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: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1267.774290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.774290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.704905 (E_RNA) where: Base-Base interactions energy: -892.185 where: short stacking energy: -386.521 Base-Backbone interact. energy: 1.583 local terms energy: -378.102558 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -55.997 tors. eta vs tors. theta energy: -109.843 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1201.927709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.927709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.600578 (E_RNA) where: Base-Base interactions energy: -854.349 where: short stacking energy: -361.820 Base-Backbone interact. energy: -1.943 local terms energy: -346.308688 where: bonds (distance) C4'-P energy: -67.614 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -70.873 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -106.593 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1162.155647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.155647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.805819 (E_RNA) where: Base-Base interactions energy: -823.484 where: short stacking energy: -324.201 Base-Backbone interact. energy: -1.563 local terms energy: -337.758794 where: bonds (distance) C4'-P energy: -73.700 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -91.516 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1114.203923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.203923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.088454 (E_RNA) where: Base-Base interactions energy: -795.764 where: short stacking energy: -324.656 Base-Backbone interact. energy: -0.043 local terms energy: -324.282267 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -74.603 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -94.611 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -932.448835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.448835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.309804 (E_RNA) where: Base-Base interactions energy: -647.904 where: short stacking energy: -272.077 Base-Backbone interact. energy: 0.456 local terms energy: -289.861544 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -65.730 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -63.408 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: 97 Temperature: 0.900000 Total energy: -1455.779223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.779223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.518585 (E_RNA) where: Base-Base interactions energy: -1027.408 where: short stacking energy: -457.116 Base-Backbone interact. energy: -0.009 local terms energy: -429.102161 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -77.390 flat angles C4'-P-C4' energy: -91.614 flat angles P-C4'-P energy: -65.880 tors. eta vs tors. theta energy: -126.307 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1427.335021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.335021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.901295 (E_RNA) where: Base-Base interactions energy: -1017.052 where: short stacking energy: -437.598 Base-Backbone interact. energy: -1.283 local terms energy: -409.565829 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -70.421 flat angles C4'-P-C4' energy: -88.206 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -128.189 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: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1380.689594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.689594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.812970 (E_RNA) where: Base-Base interactions energy: -979.865 where: short stacking energy: -419.340 Base-Backbone interact. energy: -1.658 local terms energy: -399.289521 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -83.499 flat angles P-C4'-P energy: -55.717 tors. eta vs tors. theta energy: -116.688 Dist. restrs. and SS energy: 0.123 (S_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: 97 Temperature: 1.050000 Total energy: -1307.676945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.676945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.691602 (E_RNA) where: Base-Base interactions energy: -914.687 where: short stacking energy: -397.562 Base-Backbone interact. energy: -2.714 local terms energy: -391.290500 where: bonds (distance) C4'-P energy: -74.299 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -84.150 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -110.722 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1337.063880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.063880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.440197 (E_RNA) where: Base-Base interactions energy: -956.724 where: short stacking energy: -401.320 Base-Backbone interact. energy: -0.998 local terms energy: -379.718041 where: bonds (distance) C4'-P energy: -66.119 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -84.563 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -112.666 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: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1246.768594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.768594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.764331 (E_RNA) where: Base-Base interactions energy: -883.531 where: short stacking energy: -385.557 Base-Backbone interact. energy: -2.196 local terms energy: -362.037686 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -79.018 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -108.393 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: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1253.403380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.403380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.177596 (E_RNA) where: Base-Base interactions energy: -869.791 where: short stacking energy: -369.076 Base-Backbone interact. energy: -1.344 local terms energy: -383.042484 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -81.168 flat angles P-C4'-P energy: -58.868 tors. eta vs tors. theta energy: -110.978 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1120.753630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.753630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.199635 (E_RNA) where: Base-Base interactions energy: -808.058 where: short stacking energy: -330.789 Base-Backbone interact. energy: -1.472 local terms energy: -312.669498 where: bonds (distance) C4'-P energy: -53.498 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -90.959 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: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1031.248760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.248760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.460209 (E_RNA) where: Base-Base interactions energy: -726.629 where: short stacking energy: -300.797 Base-Backbone interact. energy: -0.056 local terms energy: -309.774899 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -75.260 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -79.333 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -869.251035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.251035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.840637 (E_RNA) where: Base-Base interactions energy: -589.753 where: short stacking energy: -230.002 Base-Backbone interact. energy: -2.015 local terms energy: -288.072385 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -68.669 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. 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: -1446.820207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.820207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.060601 (E_RNA) where: Base-Base interactions energy: -1028.334 where: short stacking energy: -447.208 Base-Backbone interact. energy: -0.924 local terms energy: -417.802140 where: bonds (distance) C4'-P energy: -69.570 bonds (distance) P-C4' energy: -71.421 flat angles C4'-P-C4' energy: -89.452 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -124.494 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1443.783471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.783471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.317820 (E_RNA) where: Base-Base interactions energy: -1005.766 where: short stacking energy: -424.184 Base-Backbone interact. energy: -2.034 local terms energy: -436.517077 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -81.417 flat angles C4'-P-C4' energy: -93.686 flat angles P-C4'-P energy: -65.908 tors. eta vs tors. theta energy: -125.883 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1332.852911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.852911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.330886 (E_RNA) where: Base-Base interactions energy: -948.731 where: short stacking energy: -401.030 Base-Backbone interact. energy: -1.722 local terms energy: -382.878062 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -73.481 flat angles C4'-P-C4' energy: -85.095 flat angles P-C4'-P energy: -47.089 tors. eta vs tors. theta energy: -109.617 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1368.046816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.046816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.510939 (E_RNA) where: Base-Base interactions energy: -962.741 where: short stacking energy: -410.634 Base-Backbone interact. energy: -1.468 local terms energy: -404.302178 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -84.742 flat angles C4'-P-C4' energy: -80.434 flat angles P-C4'-P energy: -52.444 tors. eta vs tors. theta energy: -122.294 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1312.947527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.947527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.503563 (E_RNA) where: Base-Base interactions energy: -941.817 where: short stacking energy: -390.864 Base-Backbone interact. energy: -0.390 local terms energy: -371.296929 where: bonds (distance) C4'-P energy: -61.726 bonds (distance) P-C4' energy: -62.582 flat angles C4'-P-C4' energy: -79.818 flat angles P-C4'-P energy: -56.505 tors. eta vs tors. theta energy: -110.666 Dist. restrs. and SS energy: 0.556 (S_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: 98 Temperature: 1.150000 Total energy: -1246.394809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.394809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.285074 (E_RNA) where: Base-Base interactions energy: -884.548 where: short stacking energy: -386.039 Base-Backbone interact. energy: -1.621 local terms energy: -361.115618 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -85.488 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -117.256 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1212.816444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.816444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.028608 (E_RNA) where: Base-Base interactions energy: -861.347 where: short stacking energy: -377.406 Base-Backbone interact. energy: -1.073 local terms energy: -351.608202 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -78.844 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -105.643 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1199.041001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.041001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.584006 (E_RNA) where: Base-Base interactions energy: -858.478 where: short stacking energy: -357.664 Base-Backbone interact. energy: 3.041 local terms energy: -345.147207 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -99.288 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1089.048967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.048967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.008444 (E_RNA) where: Base-Base interactions energy: -814.356 where: short stacking energy: -296.981 Base-Backbone interact. energy: 5.918 local terms energy: -286.571066 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -73.160 Dist. restrs. and SS energy: 5.959 (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: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -933.818359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.818359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.528109 (E_RNA) where: Base-Base interactions energy: -646.212 where: short stacking energy: -285.159 Base-Backbone interact. energy: -0.150 local terms energy: -290.166962 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -69.957 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: 2.710 (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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1451.768128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.768128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.947072 (E_RNA) where: Base-Base interactions energy: -1019.413 where: short stacking energy: -458.737 Base-Backbone interact. energy: 1.935 local terms energy: -434.469229 where: bonds (distance) C4'-P energy: -79.659 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -87.307 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -128.079 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: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1392.153117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.153117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.517138 (E_RNA) where: Base-Base interactions energy: -992.501 where: short stacking energy: -404.740 Base-Backbone interact. energy: 0.287 local terms energy: -400.302494 where: bonds (distance) C4'-P energy: -72.130 bonds (distance) P-C4' energy: -78.299 flat angles C4'-P-C4' energy: -83.599 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -117.407 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: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1404.797781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.797781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.587089 (E_RNA) where: Base-Base interactions energy: -988.309 where: short stacking energy: -449.450 Base-Backbone interact. energy: -1.763 local terms energy: -415.515389 where: bonds (distance) C4'-P energy: -70.696 bonds (distance) P-C4' energy: -80.567 flat angles C4'-P-C4' energy: -79.797 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -129.075 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: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1347.483074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.483074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.140501 (E_RNA) where: Base-Base interactions energy: -965.656 where: short stacking energy: -412.372 Base-Backbone interact. energy: -0.792 local terms energy: -382.692167 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -73.106 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -54.432 tors. eta vs tors. theta energy: -117.239 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1282.618923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.618923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.190622 (E_RNA) where: Base-Base interactions energy: -887.765 where: short stacking energy: -379.354 Base-Backbone interact. energy: 0.214 local terms energy: -395.639155 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -76.412 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -64.225 tors. eta vs tors. theta energy: -110.706 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: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1281.020823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.020823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.149191 (E_RNA) where: Base-Base interactions energy: -904.121 where: short stacking energy: -371.875 Base-Backbone interact. energy: -2.108 local terms energy: -374.920740 where: bonds (distance) C4'-P energy: -68.410 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -82.926 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -113.649 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1203.149190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.149190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.494111 (E_RNA) where: Base-Base interactions energy: -851.078 where: short stacking energy: -362.823 Base-Backbone interact. energy: 2.014 local terms energy: -356.430205 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -65.347 flat angles C4'-P-C4' energy: -77.044 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -101.774 Dist. restrs. and SS energy: 2.345 (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: 99 Temperature: 1.250000 Total energy: -1140.277391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.277391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.866105 (E_RNA) where: Base-Base interactions energy: -804.958 where: short stacking energy: -325.419 Base-Backbone interact. energy: -2.524 local terms energy: -339.384494 where: bonds (distance) C4'-P energy: -64.329 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -75.911 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -86.588 Dist. restrs. and SS energy: 6.589 (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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1110.126693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.126693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.119086 (E_RNA) where: Base-Base interactions energy: -775.359 where: short stacking energy: -313.395 Base-Backbone interact. energy: -1.733 local terms energy: -334.027317 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -79.919 flat angles C4'-P-C4' energy: -72.643 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -95.018 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -924.602542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.602542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.473834 (E_RNA) where: Base-Base interactions energy: -650.841 where: short stacking energy: -255.420 Base-Backbone interact. energy: -0.044 local terms energy: -279.588600 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -75.387 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. 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: -1450.947319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.947319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.073559 (E_RNA) where: Base-Base interactions energy: -1025.941 where: short stacking energy: -457.369 Base-Backbone interact. energy: -1.374 local terms energy: -423.758940 where: bonds (distance) C4'-P energy: -73.377 bonds (distance) P-C4' energy: -74.360 flat angles C4'-P-C4' energy: -83.697 flat angles P-C4'-P energy: -64.699 tors. eta vs tors. theta energy: -127.626 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1391.423468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.423468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.668939 (E_RNA) where: Base-Base interactions energy: -986.215 where: short stacking energy: -409.026 Base-Backbone interact. energy: -2.313 local terms energy: -404.141380 where: bonds (distance) C4'-P energy: -75.370 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -86.085 flat angles P-C4'-P energy: -57.061 tors. eta vs tors. theta energy: -112.891 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1413.780026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.780026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.529706 (E_RNA) where: Base-Base interactions energy: -979.805 where: short stacking energy: -427.710 Base-Backbone interact. energy: -1.100 local terms energy: -433.624427 where: bonds (distance) C4'-P energy: -75.311 bonds (distance) P-C4' energy: -80.225 flat angles C4'-P-C4' energy: -84.691 flat angles P-C4'-P energy: -66.395 tors. eta vs tors. theta energy: -127.002 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: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1354.975056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.975056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.672407 (E_RNA) where: Base-Base interactions energy: -941.161 where: short stacking energy: -377.463 Base-Backbone interact. energy: -1.397 local terms energy: -413.115100 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -86.142 flat angles C4'-P-C4' energy: -85.926 flat angles P-C4'-P energy: -60.340 tors. eta vs tors. theta energy: -116.814 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: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1306.186675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.186675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.834753 (E_RNA) where: Base-Base interactions energy: -920.327 where: short stacking energy: -382.003 Base-Backbone interact. energy: -2.379 local terms energy: -384.128344 where: bonds (distance) C4'-P energy: -73.363 bonds (distance) P-C4' energy: -67.254 flat angles C4'-P-C4' energy: -78.172 flat angles P-C4'-P energy: -58.507 tors. eta vs tors. theta energy: -106.834 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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1251.361273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.361273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.145375 (E_RNA) where: Base-Base interactions energy: -887.610 where: short stacking energy: -390.450 Base-Backbone interact. energy: -2.517 local terms energy: -362.018783 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -82.114 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -110.006 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: 100 Temperature: 1.200000 Total energy: -1211.766704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.766704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.425642 (E_RNA) where: Base-Base interactions energy: -850.916 where: short stacking energy: -353.878 Base-Backbone interact. energy: -2.040 local terms energy: -359.469774 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -79.753 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -97.057 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1074.323554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.323554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.836527 (E_RNA) where: Base-Base interactions energy: -758.631 where: short stacking energy: -300.526 Base-Backbone interact. energy: 2.939 local terms energy: -328.144267 where: bonds (distance) C4'-P energy: -75.227 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -72.613 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1120.091048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.091048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.543426 (E_RNA) where: Base-Base interactions energy: -781.291 where: short stacking energy: -336.452 Base-Backbone interact. energy: -1.940 local terms energy: -337.312786 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -66.839 flat angles C4'-P-C4' energy: -76.291 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -94.281 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -960.468001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.468001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.747147 (E_RNA) where: Base-Base interactions energy: -663.278 where: short stacking energy: -285.824 Base-Backbone interact. energy: -2.606 local terms energy: -297.863274 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. 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: -1455.074899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.074899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.367420 (E_RNA) where: Base-Base interactions energy: -1016.397 where: short stacking energy: -454.070 Base-Backbone interact. energy: -1.713 local terms energy: -437.257566 where: bonds (distance) C4'-P energy: -76.351 bonds (distance) P-C4' energy: -86.721 flat angles C4'-P-C4' energy: -88.165 flat angles P-C4'-P energy: -59.121 tors. eta vs tors. theta energy: -126.901 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: 101 Temperature: 0.950000 Total energy: -1406.412811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.412811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.013257 (E_RNA) where: Base-Base interactions energy: -1006.240 where: short stacking energy: -435.461 Base-Backbone interact. energy: -1.709 local terms energy: -399.064705 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -79.043 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -126.744 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: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1373.693400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.693400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.314873 (E_RNA) where: Base-Base interactions energy: -980.847 where: short stacking energy: -405.334 Base-Backbone interact. energy: 0.184 local terms energy: -393.651888 where: bonds (distance) C4'-P energy: -73.878 bonds (distance) P-C4' energy: -81.541 flat angles C4'-P-C4' energy: -80.130 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -112.738 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: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1323.617725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.617725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.508926 (E_RNA) where: Base-Base interactions energy: -942.735 where: short stacking energy: -408.264 Base-Backbone interact. energy: 0.197 local terms energy: -381.971837 where: bonds (distance) C4'-P energy: -66.435 bonds (distance) P-C4' energy: -81.725 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -50.406 tors. eta vs tors. theta energy: -107.486 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1312.180936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.180936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.499197 (E_RNA) where: Base-Base interactions energy: -938.457 where: short stacking energy: -377.453 Base-Backbone interact. energy: -0.482 local terms energy: -373.560391 where: bonds (distance) C4'-P energy: -64.550 bonds (distance) P-C4' energy: -78.427 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -54.855 tors. eta vs tors. theta energy: -104.509 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1261.567394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.567394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.054158 (E_RNA) where: Base-Base interactions energy: -904.000 where: short stacking energy: -368.348 Base-Backbone interact. energy: 0.993 local terms energy: -359.046704 where: bonds (distance) C4'-P energy: -66.170 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -77.923 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -107.290 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: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1210.448923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.448923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.035953 (E_RNA) where: Base-Base interactions energy: -886.254 where: short stacking energy: -350.148 Base-Backbone interact. energy: 0.730 local terms energy: -325.511399 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -93.698 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1114.629617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.629617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.330178 (E_RNA) where: Base-Base interactions energy: -773.637 where: short stacking energy: -337.529 Base-Backbone interact. energy: -2.114 local terms energy: -340.579156 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -75.193 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -98.378 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1034.040373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.040373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.885831 (E_RNA) where: Base-Base interactions energy: -706.093 where: short stacking energy: -300.995 Base-Backbone interact. energy: -1.688 local terms energy: -335.104242 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -963.505029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.505029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.365785 (E_RNA) where: Base-Base interactions energy: -673.375 where: short stacking energy: -291.654 Base-Backbone interact. energy: 5.090 local terms energy: -304.080641 where: bonds (distance) C4'-P energy: -70.522 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -68.228 Dist. restrs. and SS energy: 8.861 (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: 102 Temperature: 0.900000 Total energy: -1457.943219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.943219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.231088 (E_RNA) where: Base-Base interactions energy: -1031.975 where: short stacking energy: -440.559 Base-Backbone interact. energy: -0.686 local terms energy: -425.569790 where: bonds (distance) C4'-P energy: -76.147 bonds (distance) P-C4' energy: -77.448 flat angles C4'-P-C4' energy: -88.053 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -128.206 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1411.268876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.268876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.545283 (E_RNA) where: Base-Base interactions energy: -980.408 where: short stacking energy: -428.904 Base-Backbone interact. energy: -0.726 local terms energy: -430.411141 where: bonds (distance) C4'-P energy: -83.025 bonds (distance) P-C4' energy: -79.473 flat angles C4'-P-C4' energy: -85.991 flat angles P-C4'-P energy: -51.206 tors. eta vs tors. theta energy: -130.716 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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1391.661643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.661643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.135349 (E_RNA) where: Base-Base interactions energy: -999.000 where: short stacking energy: -413.898 Base-Backbone interact. energy: -0.799 local terms energy: -392.336914 where: bonds (distance) C4'-P energy: -80.619 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -118.085 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1311.756576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.756576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.764907 (E_RNA) where: Base-Base interactions energy: -919.997 where: short stacking energy: -369.452 Base-Backbone interact. energy: 0.755 local terms energy: -393.522928 where: bonds (distance) C4'-P energy: -73.300 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -84.268 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -112.316 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1290.268765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.268765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.160963 (E_RNA) where: Base-Base interactions energy: -913.548 where: short stacking energy: -393.724 Base-Backbone interact. energy: 5.736 local terms energy: -383.348634 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -67.283 flat angles C4'-P-C4' energy: -85.878 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -118.624 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1222.427032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.427032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.299669 (E_RNA) where: Base-Base interactions energy: -870.343 where: short stacking energy: -372.277 Base-Backbone interact. energy: -2.063 local terms energy: -350.893127 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -88.102 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -107.141 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: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1176.194806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.194806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.359207 (E_RNA) where: Base-Base interactions energy: -840.735 where: short stacking energy: -337.818 Base-Backbone interact. energy: -0.866 local terms energy: -335.757955 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -69.966 flat angles C4'-P-C4' energy: -74.601 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -94.970 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1122.384971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.384971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.126923 (E_RNA) where: Base-Base interactions energy: -801.217 where: short stacking energy: -341.583 Base-Backbone interact. energy: -1.278 local terms energy: -320.632107 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -95.506 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1052.746270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.746270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.300908 (E_RNA) where: Base-Base interactions energy: -748.113 where: short stacking energy: -305.298 Base-Backbone interact. energy: -1.500 local terms energy: -311.687476 where: bonds (distance) C4'-P energy: -68.256 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: 8.555 (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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -923.936913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.936913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.892938 (E_RNA) where: Base-Base interactions energy: -648.720 where: short stacking energy: -289.282 Base-Backbone interact. energy: -2.044 local terms energy: -278.128589 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -65.654 Dist. restrs. and SS energy: 4.956 (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: 103 Temperature: 0.900000 Total energy: -1466.219267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.219267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.738041 (E_RNA) where: Base-Base interactions energy: -1037.242 where: short stacking energy: -437.199 Base-Backbone interact. energy: 0.436 local terms energy: -429.932645 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -86.120 flat angles P-C4'-P energy: -59.394 tors. eta vs tors. theta energy: -129.002 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1430.594720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.594720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.057138 (E_RNA) where: Base-Base interactions energy: -1011.222 where: short stacking energy: -439.158 Base-Backbone interact. energy: -0.974 local terms energy: -418.861417 where: bonds (distance) C4'-P energy: -71.245 bonds (distance) P-C4' energy: -74.200 flat angles C4'-P-C4' energy: -86.696 flat angles P-C4'-P energy: -56.687 tors. eta vs tors. theta energy: -130.033 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1391.845353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.845353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.733634 (E_RNA) where: Base-Base interactions energy: -989.741 where: short stacking energy: -409.168 Base-Backbone interact. energy: -3.247 local terms energy: -399.745803 where: bonds (distance) C4'-P energy: -68.480 bonds (distance) P-C4' energy: -72.802 flat angles C4'-P-C4' energy: -83.093 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -116.874 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: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1329.458677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.458677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.733743 (E_RNA) where: Base-Base interactions energy: -940.057 where: short stacking energy: -398.814 Base-Backbone interact. energy: -1.035 local terms energy: -388.642401 where: bonds (distance) C4'-P energy: -69.063 bonds (distance) P-C4' energy: -75.871 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -120.414 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: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1303.203119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.203119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.897817 (E_RNA) where: Base-Base interactions energy: -927.040 where: short stacking energy: -390.592 Base-Backbone interact. energy: -0.131 local terms energy: -377.726857 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -68.690 flat angles C4'-P-C4' energy: -80.793 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -107.513 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: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1234.877605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.877605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.519943 (E_RNA) where: Base-Base interactions energy: -860.487 where: short stacking energy: -361.144 Base-Backbone interact. energy: -0.823 local terms energy: -374.210613 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -65.611 flat angles C4'-P-C4' energy: -82.388 flat angles P-C4'-P energy: -55.354 tors. eta vs tors. theta energy: -108.551 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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1203.487569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.487569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.582850 (E_RNA) where: Base-Base interactions energy: -855.446 where: short stacking energy: -363.605 Base-Backbone interact. energy: 2.861 local terms energy: -351.998000 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -68.130 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -103.503 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: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1119.297681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.297681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.905761 (E_RNA) where: Base-Base interactions energy: -807.051 where: short stacking energy: -342.030 Base-Backbone interact. energy: -1.832 local terms energy: -312.023592 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -90.689 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: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1121.520952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.520952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.950247 (E_RNA) where: Base-Base interactions energy: -814.223 where: short stacking energy: -339.509 Base-Backbone interact. energy: -0.310 local terms energy: -307.417197 where: bonds (distance) C4'-P energy: -59.769 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -93.154 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -940.648547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.648547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.009555 (E_RNA) where: Base-Base interactions energy: -674.966 where: short stacking energy: -283.278 Base-Backbone interact. energy: -1.679 local terms energy: -265.364394 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -65.881 Dist. restrs. and SS energy: 1.361 (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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1442.962485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.962485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.733003 (E_RNA) where: Base-Base interactions energy: -1016.151 where: short stacking energy: -430.962 Base-Backbone interact. energy: -2.704 local terms energy: -424.878172 where: bonds (distance) C4'-P energy: -66.151 bonds (distance) P-C4' energy: -83.222 flat angles C4'-P-C4' energy: -92.349 flat angles P-C4'-P energy: -57.656 tors. eta vs tors. theta energy: -125.501 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1421.973853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.973853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.165549 (E_RNA) where: Base-Base interactions energy: -1001.833 where: short stacking energy: -429.894 Base-Backbone interact. energy: -0.921 local terms energy: -419.412318 where: bonds (distance) C4'-P energy: -73.702 bonds (distance) P-C4' energy: -75.837 flat angles C4'-P-C4' energy: -89.581 flat angles P-C4'-P energy: -55.104 tors. eta vs tors. theta energy: -125.188 Dist. restrs. and SS energy: 0.192 (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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1411.042483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.042483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.817638 (E_RNA) where: Base-Base interactions energy: -1002.705 where: short stacking energy: -416.943 Base-Backbone interact. energy: -0.841 local terms energy: -408.271930 where: bonds (distance) C4'-P energy: -77.750 bonds (distance) P-C4' energy: -76.678 flat angles C4'-P-C4' energy: -79.958 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -118.906 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: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1351.442649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.442649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.154239 (E_RNA) where: Base-Base interactions energy: -945.671 where: short stacking energy: -419.046 Base-Backbone interact. energy: -0.270 local terms energy: -406.212810 where: bonds (distance) C4'-P energy: -73.843 bonds (distance) P-C4' energy: -67.669 flat angles C4'-P-C4' energy: -81.926 flat angles P-C4'-P energy: -60.069 tors. eta vs tors. theta energy: -122.706 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1277.953318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.953318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.863248 (E_RNA) where: Base-Base interactions energy: -909.810 where: short stacking energy: -400.652 Base-Backbone interact. energy: -1.379 local terms energy: -369.673656 where: bonds (distance) C4'-P energy: -72.087 bonds (distance) P-C4' energy: -68.229 flat angles C4'-P-C4' energy: -81.859 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -108.300 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1234.744738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.744738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.393989 (E_RNA) where: Base-Base interactions energy: -872.893 where: short stacking energy: -386.731 Base-Backbone interact. energy: -0.216 local terms energy: -362.284923 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -72.211 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -109.042 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1209.078296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.078296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.825592 (E_RNA) where: Base-Base interactions energy: -852.839 where: short stacking energy: -368.178 Base-Backbone interact. energy: -0.530 local terms energy: -356.456510 where: bonds (distance) C4'-P energy: -69.494 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -75.047 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -103.789 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1127.845529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.845529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.819292 (E_RNA) where: Base-Base interactions energy: -807.748 where: short stacking energy: -340.467 Base-Backbone interact. energy: -1.794 local terms energy: -319.278086 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -87.625 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1131.810225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.810225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.739548 (E_RNA) where: Base-Base interactions energy: -788.748 where: short stacking energy: -323.972 Base-Backbone interact. energy: 5.461 local terms energy: -349.452902 where: bonds (distance) C4'-P energy: -68.596 bonds (distance) P-C4' energy: -65.897 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -93.359 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -919.616972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.616972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.532551 (E_RNA) where: Base-Base interactions energy: -630.707 where: short stacking energy: -259.625 Base-Backbone interact. energy: -0.592 local terms energy: -290.233694 where: bonds (distance) C4'-P energy: -70.408 bonds (distance) P-C4' energy: -73.166 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1455.957315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.957315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.115193 (E_RNA) where: Base-Base interactions energy: -1019.119 where: short stacking energy: -446.994 Base-Backbone interact. energy: -2.534 local terms energy: -434.461920 where: bonds (distance) C4'-P energy: -72.688 bonds (distance) P-C4' energy: -79.802 flat angles C4'-P-C4' energy: -83.942 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -129.927 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1421.351735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.351735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.593382 (E_RNA) where: Base-Base interactions energy: -984.973 where: short stacking energy: -421.760 Base-Backbone interact. energy: -0.761 local terms energy: -435.859175 where: bonds (distance) C4'-P energy: -77.677 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -94.705 flat angles P-C4'-P energy: -62.673 tors. eta vs tors. theta energy: -125.051 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1384.549591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.549591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.001483 (E_RNA) where: Base-Base interactions energy: -975.480 where: short stacking energy: -388.460 Base-Backbone interact. energy: -1.513 local terms energy: -408.007851 where: bonds (distance) C4'-P energy: -74.280 bonds (distance) P-C4' energy: -80.995 flat angles C4'-P-C4' energy: -74.466 flat angles P-C4'-P energy: -56.895 tors. eta vs tors. theta energy: -121.372 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1337.822663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.822663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.533979 (E_RNA) where: Base-Base interactions energy: -934.043 where: short stacking energy: -383.545 Base-Backbone interact. energy: -0.460 local terms energy: -404.030308 where: bonds (distance) C4'-P energy: -65.236 bonds (distance) P-C4' energy: -78.866 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -61.478 tors. eta vs tors. theta energy: -119.072 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1310.396900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.396900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.110921 (E_RNA) where: Base-Base interactions energy: -935.506 where: short stacking energy: -410.454 Base-Backbone interact. energy: 2.796 local terms energy: -378.401726 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -80.663 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -122.040 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1242.595411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.595411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.147507 (E_RNA) where: Base-Base interactions energy: -865.196 where: short stacking energy: -360.934 Base-Backbone interact. energy: 1.012 local terms energy: -378.963858 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -87.319 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -108.002 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1198.292964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.292964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.827973 (E_RNA) where: Base-Base interactions energy: -836.925 where: short stacking energy: -330.856 Base-Backbone interact. energy: -1.414 local terms energy: -360.488436 where: bonds (distance) C4'-P energy: -72.734 bonds (distance) P-C4' energy: -74.228 flat angles C4'-P-C4' energy: -71.612 flat angles P-C4'-P energy: -52.574 tors. eta vs tors. theta energy: -89.339 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1157.198716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.198716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.903948 (E_RNA) where: Base-Base interactions energy: -810.886 where: short stacking energy: -352.641 Base-Backbone interact. energy: -0.900 local terms energy: -346.118635 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -100.741 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1091.565180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.565180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.533685 (E_RNA) where: Base-Base interactions energy: -784.000 where: short stacking energy: -318.777 Base-Backbone interact. energy: 4.408 local terms energy: -312.941564 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -88.090 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -908.677757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.677757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.915287 (E_RNA) where: Base-Base interactions energy: -643.007 where: short stacking energy: -253.274 Base-Backbone interact. energy: 6.079 local terms energy: -272.987135 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -50.252 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1464.972908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.972908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.445206 (E_RNA) where: Base-Base interactions energy: -1030.489 where: short stacking energy: -451.567 Base-Backbone interact. energy: -0.673 local terms energy: -434.283203 where: bonds (distance) C4'-P energy: -79.566 bonds (distance) P-C4' energy: -76.690 flat angles C4'-P-C4' energy: -90.599 flat angles P-C4'-P energy: -57.838 tors. eta vs tors. theta energy: -129.590 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1429.037262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.037262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.804274 (E_RNA) where: Base-Base interactions energy: -996.868 where: short stacking energy: -436.236 Base-Backbone interact. energy: -1.539 local terms energy: -431.396962 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -79.889 flat angles C4'-P-C4' energy: -91.627 flat angles P-C4'-P energy: -60.309 tors. eta vs tors. theta energy: -134.913 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. 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: -1393.777069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.777069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.322042 (E_RNA) where: Base-Base interactions energy: -995.023 where: short stacking energy: -431.466 Base-Backbone interact. energy: -0.981 local terms energy: -399.317554 where: bonds (distance) C4'-P energy: -68.337 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -92.153 flat angles P-C4'-P energy: -56.636 tors. eta vs tors. theta energy: -121.151 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1350.241629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.241629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.777012 (E_RNA) where: Base-Base interactions energy: -937.212 where: short stacking energy: -398.911 Base-Backbone interact. energy: -1.987 local terms energy: -411.578477 where: bonds (distance) C4'-P energy: -75.819 bonds (distance) P-C4' energy: -76.097 flat angles C4'-P-C4' energy: -79.674 flat angles P-C4'-P energy: -62.368 tors. eta vs tors. theta energy: -117.621 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1309.825819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.825819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.086650 (E_RNA) where: Base-Base interactions energy: -939.397 where: short stacking energy: -393.175 Base-Backbone interact. energy: -1.833 local terms energy: -369.856873 where: bonds (distance) C4'-P energy: -74.378 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -72.755 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -112.151 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1240.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.713573 (E_RNA) where: Base-Base interactions energy: -862.711 where: short stacking energy: -362.087 Base-Backbone interact. energy: -1.270 local terms energy: -376.732869 where: bonds (distance) C4'-P energy: -72.687 bonds (distance) P-C4' energy: -70.377 flat angles C4'-P-C4' energy: -76.757 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -109.433 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1188.676558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.676558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.417904 (E_RNA) where: Base-Base interactions energy: -816.418 where: short stacking energy: -349.399 Base-Backbone interact. energy: -0.495 local terms energy: -373.504557 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -82.981 flat angles C4'-P-C4' energy: -87.217 flat angles P-C4'-P energy: -54.913 tors. eta vs tors. theta energy: -95.891 Dist. restrs. and SS energy: 1.741 (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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1190.501481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.501481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.837387 (E_RNA) where: Base-Base interactions energy: -837.777 where: short stacking energy: -362.967 Base-Backbone interact. energy: -2.348 local terms energy: -351.712696 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -75.010 flat angles C4'-P-C4' energy: -68.877 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -103.251 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1123.313165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.313165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.860807 (E_RNA) where: Base-Base interactions energy: -793.197 where: short stacking energy: -318.168 Base-Backbone interact. energy: -2.866 local terms energy: -327.798007 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -89.983 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -921.722183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.722183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.459083 (E_RNA) where: Base-Base interactions energy: -638.970 where: short stacking energy: -264.141 Base-Backbone interact. energy: -0.015 local terms energy: -291.473565 where: bonds (distance) C4'-P energy: -64.623 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 8.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1430.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.696003 (E_RNA) where: Base-Base interactions energy: -1006.782 where: short stacking energy: -445.913 Base-Backbone interact. energy: -1.870 local terms energy: -423.044033 where: bonds (distance) C4'-P energy: -68.943 bonds (distance) P-C4' energy: -73.370 flat angles C4'-P-C4' energy: -84.259 flat angles P-C4'-P energy: -62.616 tors. eta vs tors. theta energy: -133.856 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1431.598884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.598884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.824068 (E_RNA) where: Base-Base interactions energy: -1001.538 where: short stacking energy: -433.143 Base-Backbone interact. energy: 0.443 local terms energy: -430.729021 where: bonds (distance) C4'-P energy: -76.975 bonds (distance) P-C4' energy: -73.586 flat angles C4'-P-C4' energy: -88.486 flat angles P-C4'-P energy: -64.879 tors. eta vs tors. theta energy: -126.803 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1403.340190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.340190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.645089 (E_RNA) where: Base-Base interactions energy: -974.789 where: short stacking energy: -412.589 Base-Backbone interact. energy: -1.657 local terms energy: -427.198648 where: bonds (distance) C4'-P energy: -75.848 bonds (distance) P-C4' energy: -68.222 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -63.151 tors. eta vs tors. theta energy: -129.342 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1329.730792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.730792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.780521 (E_RNA) where: Base-Base interactions energy: -960.008 where: short stacking energy: -415.889 Base-Backbone interact. energy: -0.054 local terms energy: -370.718323 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -87.220 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -118.715 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1321.972491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.972491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.795143 (E_RNA) where: Base-Base interactions energy: -936.065 where: short stacking energy: -389.724 Base-Backbone interact. energy: -2.022 local terms energy: -384.707618 where: bonds (distance) C4'-P energy: -72.133 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -86.953 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -114.928 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: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1271.885792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.885792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.560575 (E_RNA) where: Base-Base interactions energy: -902.968 where: short stacking energy: -383.818 Base-Backbone interact. energy: -1.268 local terms energy: -368.324280 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -78.224 flat angles P-C4'-P energy: -52.643 tors. eta vs tors. theta energy: -104.139 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: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1227.744699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.744699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.248493 (E_RNA) where: Base-Base interactions energy: -878.648 where: short stacking energy: -373.455 Base-Backbone interact. energy: -2.283 local terms energy: -348.316774 where: bonds (distance) C4'-P energy: -66.657 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -69.564 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -102.458 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1171.491287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.491287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.710908 (E_RNA) where: Base-Base interactions energy: -834.268 where: short stacking energy: -361.221 Base-Backbone interact. energy: -0.559 local terms energy: -337.884086 where: bonds (distance) C4'-P energy: -61.732 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -103.758 Dist. restrs. and SS energy: 1.220 (S_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: 107 Temperature: 1.300000 Total energy: -1113.588177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.588177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.232503 (E_RNA) where: Base-Base interactions energy: -784.127 where: short stacking energy: -335.584 Base-Backbone interact. energy: -0.871 local terms energy: -329.234437 where: bonds (distance) C4'-P energy: -68.047 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -79.831 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -97.843 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -907.393467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.393467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.608489 (E_RNA) where: Base-Base interactions energy: -612.703 where: short stacking energy: -247.014 Base-Backbone interact. energy: 0.618 local terms energy: -297.523271 where: bonds (distance) C4'-P energy: -65.700 bonds (distance) P-C4' energy: -68.423 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1451.856974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.856974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.452852 (E_RNA) where: Base-Base interactions energy: -1022.370 where: short stacking energy: -443.928 Base-Backbone interact. energy: -1.825 local terms energy: -428.258190 where: bonds (distance) C4'-P energy: -72.409 bonds (distance) P-C4' energy: -81.218 flat angles C4'-P-C4' energy: -88.759 flat angles P-C4'-P energy: -58.152 tors. eta vs tors. theta energy: -127.720 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1424.448219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.448219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.343338 (E_RNA) where: Base-Base interactions energy: -1016.702 where: short stacking energy: -429.527 Base-Backbone interact. energy: -0.746 local terms energy: -407.895277 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -65.770 flat angles C4'-P-C4' energy: -94.787 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -132.697 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: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1418.436939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.436939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.621119 (E_RNA) where: Base-Base interactions energy: -1003.354 where: short stacking energy: -415.614 Base-Backbone interact. energy: -0.449 local terms energy: -414.818294 where: bonds (distance) C4'-P energy: -77.435 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -64.526 tors. eta vs tors. theta energy: -116.835 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1336.760924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.760924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.323277 (E_RNA) where: Base-Base interactions energy: -938.139 where: short stacking energy: -400.204 Base-Backbone interact. energy: -2.185 local terms energy: -396.999404 where: bonds (distance) C4'-P energy: -75.506 bonds (distance) P-C4' energy: -69.229 flat angles C4'-P-C4' energy: -81.197 flat angles P-C4'-P energy: -59.374 tors. eta vs tors. theta energy: -111.693 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1297.530130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.530130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.116352 (E_RNA) where: Base-Base interactions energy: -910.265 where: short stacking energy: -383.522 Base-Backbone interact. energy: -0.662 local terms energy: -387.189694 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -75.208 flat angles C4'-P-C4' energy: -79.260 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -107.362 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1294.860023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.860023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.902810 (E_RNA) where: Base-Base interactions energy: -899.934 where: short stacking energy: -376.470 Base-Backbone interact. energy: -2.378 local terms energy: -393.590790 where: bonds (distance) C4'-P energy: -63.604 bonds (distance) P-C4' energy: -75.150 flat angles C4'-P-C4' energy: -84.681 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -117.389 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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1226.168286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.168286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.045045 (E_RNA) where: Base-Base interactions energy: -876.487 where: short stacking energy: -372.218 Base-Backbone interact. energy: 0.091 local terms energy: -351.649070 where: bonds (distance) C4'-P energy: -64.274 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -110.512 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1156.299157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.299157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.799158 (E_RNA) where: Base-Base interactions energy: -837.053 where: short stacking energy: -343.544 Base-Backbone interact. energy: 1.067 local terms energy: -320.813176 where: bonds (distance) C4'-P energy: -65.600 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -72.406 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -90.802 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1132.791049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.791049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.918329 (E_RNA) where: Base-Base interactions energy: -809.529 where: short stacking energy: -347.332 Base-Backbone interact. energy: -0.980 local terms energy: -323.409244 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -92.157 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: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -971.853248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.853248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.099462 (E_RNA) where: Base-Base interactions energy: -674.846 where: short stacking energy: -288.870 Base-Backbone interact. energy: 3.472 local terms energy: -301.725531 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -71.193 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1467.210841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.210841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.437609 (E_RNA) where: Base-Base interactions energy: -1029.549 where: short stacking energy: -449.519 Base-Backbone interact. energy: -1.729 local terms energy: -436.159633 where: bonds (distance) C4'-P energy: -72.262 bonds (distance) P-C4' energy: -75.522 flat angles C4'-P-C4' energy: -90.560 flat angles P-C4'-P energy: -66.888 tors. eta vs tors. theta energy: -130.928 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1432.091802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.091802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.483678 (E_RNA) where: Base-Base interactions energy: -1000.755 where: short stacking energy: -422.026 Base-Backbone interact. energy: -1.677 local terms energy: -430.051805 where: bonds (distance) C4'-P energy: -81.040 bonds (distance) P-C4' energy: -70.290 flat angles C4'-P-C4' energy: -93.605 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -132.917 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1397.891871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.891871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.523399 (E_RNA) where: Base-Base interactions energy: -1000.235 where: short stacking energy: -418.806 Base-Backbone interact. energy: -0.685 local terms energy: -397.603049 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -87.164 flat angles P-C4'-P energy: -56.659 tors. eta vs tors. theta energy: -122.820 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1295.117433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.117433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.522544 (E_RNA) where: Base-Base interactions energy: -910.743 where: short stacking energy: -379.666 Base-Backbone interact. energy: 4.219 local terms energy: -388.998283 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -67.057 tors. eta vs tors. theta energy: -111.842 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: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1305.403402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.403402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.214059 (E_RNA) where: Base-Base interactions energy: -918.681 where: short stacking energy: -359.135 Base-Backbone interact. energy: -3.353 local terms energy: -384.179485 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -84.718 flat angles C4'-P-C4' energy: -84.353 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -100.762 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1260.112837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.112837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.354242 (E_RNA) where: Base-Base interactions energy: -926.070 where: short stacking energy: -384.285 Base-Backbone interact. energy: 1.669 local terms energy: -335.952958 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -59.985 tors. eta vs tors. theta energy: -105.707 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1219.606473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.606473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.455624 (E_RNA) where: Base-Base interactions energy: -864.857 where: short stacking energy: -364.389 Base-Backbone interact. energy: -1.562 local terms energy: -354.036407 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -66.856 flat angles C4'-P-C4' energy: -85.256 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -102.141 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1198.003695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.003695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.960975 (E_RNA) where: Base-Base interactions energy: -865.021 where: short stacking energy: -353.978 Base-Backbone interact. energy: 0.378 local terms energy: -340.317218 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -75.848 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -92.080 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1099.899476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.899476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.122330 (E_RNA) where: Base-Base interactions energy: -793.910 where: short stacking energy: -314.494 Base-Backbone interact. energy: -1.314 local terms energy: -305.898776 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -67.643 flat angles P-C4'-P energy: -49.326 tors. eta vs tors. theta energy: -74.538 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -933.901057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.901057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.030672 (E_RNA) where: Base-Base interactions energy: -658.988 where: short stacking energy: -255.304 Base-Backbone interact. energy: 2.263 local terms energy: -280.306333 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: 3.130 (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: 110 Temperature: 0.900000 Total energy: -1465.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.155001 (E_RNA) where: Base-Base interactions energy: -1006.329 where: short stacking energy: -451.265 Base-Backbone interact. energy: -2.582 local terms energy: -457.244144 where: bonds (distance) C4'-P energy: -78.940 bonds (distance) P-C4' energy: -78.720 flat angles C4'-P-C4' energy: -96.267 flat angles P-C4'-P energy: -69.725 tors. eta vs tors. theta energy: -133.592 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1413.038983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.038983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.356790 (E_RNA) where: Base-Base interactions energy: -977.711 where: short stacking energy: -438.466 Base-Backbone interact. energy: -2.279 local terms energy: -433.366391 where: bonds (distance) C4'-P energy: -76.709 bonds (distance) P-C4' energy: -74.314 flat angles C4'-P-C4' energy: -90.447 flat angles P-C4'-P energy: -61.495 tors. eta vs tors. theta energy: -130.402 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: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1359.050934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.050934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.297815 (E_RNA) where: Base-Base interactions energy: -962.007 where: short stacking energy: -398.144 Base-Backbone interact. energy: -1.359 local terms energy: -395.931205 where: bonds (distance) C4'-P energy: -68.068 bonds (distance) P-C4' energy: -74.354 flat angles C4'-P-C4' energy: -81.382 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -115.878 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1371.211809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.211809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.045372 (E_RNA) where: Base-Base interactions energy: -976.004 where: short stacking energy: -406.912 Base-Backbone interact. energy: -2.639 local terms energy: -393.402512 where: bonds (distance) C4'-P energy: -69.077 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -80.233 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -121.665 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1298.959515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.959515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.725257 (E_RNA) where: Base-Base interactions energy: -915.229 where: short stacking energy: -391.126 Base-Backbone interact. energy: 0.727 local terms energy: -385.223870 where: bonds (distance) C4'-P energy: -80.608 bonds (distance) P-C4' energy: -62.152 flat angles C4'-P-C4' energy: -84.680 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -109.438 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: 110 Temperature: 1.150000 Total energy: -1253.776124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.776124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.286063 (E_RNA) where: Base-Base interactions energy: -897.365 where: short stacking energy: -369.845 Base-Backbone interact. energy: -1.223 local terms energy: -355.697438 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -78.788 flat angles C4'-P-C4' energy: -75.435 flat angles P-C4'-P energy: -48.088 tors. eta vs tors. theta energy: -105.820 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1244.587726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.587726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.705921 (E_RNA) where: Base-Base interactions energy: -899.647 where: short stacking energy: -355.360 Base-Backbone interact. energy: -0.184 local terms energy: -345.874351 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -51.638 tors. eta vs tors. theta energy: -96.787 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: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1192.908687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.908687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.384488 (E_RNA) where: Base-Base interactions energy: -851.488 where: short stacking energy: -355.902 Base-Backbone interact. energy: 1.546 local terms energy: -343.442615 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -81.203 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -96.701 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1120.496060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.496060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.046272 (E_RNA) where: Base-Base interactions energy: -806.501 where: short stacking energy: -329.881 Base-Backbone interact. energy: -0.489 local terms energy: -314.056113 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -65.188 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -91.240 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: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -975.039647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.039647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.865286 (E_RNA) where: Base-Base interactions energy: -686.519 where: short stacking energy: -277.466 Base-Backbone interact. energy: 0.102 local terms energy: -291.448262 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -70.913 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1465.836879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.207243 (E_RNA) where: Base-Base interactions energy: -1017.401 where: short stacking energy: -450.990 Base-Backbone interact. energy: 1.111 local terms energy: -449.916803 where: bonds (distance) C4'-P energy: -84.320 bonds (distance) P-C4' energy: -76.623 flat angles C4'-P-C4' energy: -91.116 flat angles P-C4'-P energy: -64.054 tors. eta vs tors. theta energy: -133.803 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1419.237768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.237768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.903439 (E_RNA) where: Base-Base interactions energy: -1002.723 where: short stacking energy: -419.739 Base-Backbone interact. energy: 0.515 local terms energy: -417.696066 where: bonds (distance) C4'-P energy: -72.076 bonds (distance) P-C4' energy: -74.736 flat angles C4'-P-C4' energy: -89.761 flat angles P-C4'-P energy: -58.744 tors. eta vs tors. theta energy: -122.379 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1377.051923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.547186 (E_RNA) where: Base-Base interactions energy: -967.094 where: short stacking energy: -416.103 Base-Backbone interact. energy: -2.042 local terms energy: -408.411035 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -74.167 flat angles C4'-P-C4' energy: -87.914 flat angles P-C4'-P energy: -60.625 tors. eta vs tors. theta energy: -123.075 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1368.348165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.348165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.130567 (E_RNA) where: Base-Base interactions energy: -970.461 where: short stacking energy: -412.098 Base-Backbone interact. energy: -2.338 local terms energy: -396.330909 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -78.004 flat angles C4'-P-C4' energy: -86.288 flat angles P-C4'-P energy: -65.149 tors. eta vs tors. theta energy: -110.013 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1300.054657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.054657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.967678 (E_RNA) where: Base-Base interactions energy: -930.541 where: short stacking energy: -399.738 Base-Backbone interact. energy: 0.616 local terms energy: -371.043016 where: bonds (distance) C4'-P energy: -68.767 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -81.943 flat angles P-C4'-P energy: -50.275 tors. eta vs tors. theta energy: -110.751 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1236.149264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.149264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.880560 (E_RNA) where: Base-Base interactions energy: -869.699 where: short stacking energy: -363.410 Base-Backbone interact. energy: -0.026 local terms energy: -367.155389 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -74.900 flat angles C4'-P-C4' energy: -87.420 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -97.298 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1229.389796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.389796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.191279 (E_RNA) where: Base-Base interactions energy: -885.949 where: short stacking energy: -347.989 Base-Backbone interact. energy: 0.774 local terms energy: -345.015339 where: bonds (distance) C4'-P energy: -71.003 bonds (distance) P-C4' energy: -69.091 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -95.230 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: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1181.185219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.185219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.760153 (E_RNA) where: Base-Base interactions energy: -827.587 where: short stacking energy: -344.069 Base-Backbone interact. energy: 0.525 local terms energy: -355.698184 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -77.796 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -97.459 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1129.627993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.627993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.094238 (E_RNA) where: Base-Base interactions energy: -798.340 where: short stacking energy: -329.573 Base-Backbone interact. energy: -1.002 local terms energy: -331.752648 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -93.877 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -941.822704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.822704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.841245 (E_RNA) where: Base-Base interactions energy: -642.749 where: short stacking energy: -255.117 Base-Backbone interact. energy: -1.196 local terms energy: -303.895955 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -62.849 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. 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: -1437.192148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.192148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.869581 (E_RNA) where: Base-Base interactions energy: -1006.186 where: short stacking energy: -438.715 Base-Backbone interact. energy: -0.830 local terms energy: -430.853447 where: bonds (distance) C4'-P energy: -76.014 bonds (distance) P-C4' energy: -79.618 flat angles C4'-P-C4' energy: -83.644 flat angles P-C4'-P energy: -61.366 tors. eta vs tors. theta energy: -130.212 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: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1428.701263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.701263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.299919 (E_RNA) where: Base-Base interactions energy: -989.103 where: short stacking energy: -429.684 Base-Backbone interact. energy: -1.808 local terms energy: -438.388791 where: bonds (distance) C4'-P energy: -73.710 bonds (distance) P-C4' energy: -84.483 flat angles C4'-P-C4' energy: -92.100 flat angles P-C4'-P energy: -60.662 tors. eta vs tors. theta energy: -127.433 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1381.379762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.379762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.072465 (E_RNA) where: Base-Base interactions energy: -985.656 where: short stacking energy: -418.503 Base-Backbone interact. energy: -1.223 local terms energy: -396.192695 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -89.263 flat angles P-C4'-P energy: -53.376 tors. eta vs tors. theta energy: -115.348 Dist. restrs. and SS energy: 1.693 (S_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: 112 Temperature: 1.050000 Total energy: -1335.151498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.151498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.015571 (E_RNA) where: Base-Base interactions energy: -941.293 where: short stacking energy: -414.470 Base-Backbone interact. energy: -0.686 local terms energy: -394.037300 where: bonds (distance) C4'-P energy: -73.154 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -88.052 flat angles P-C4'-P energy: -60.453 tors. eta vs tors. theta energy: -117.467 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1306.833376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.833376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.481952 (E_RNA) where: Base-Base interactions energy: -925.200 where: short stacking energy: -377.688 Base-Backbone interact. energy: 0.106 local terms energy: -382.387754 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -76.603 flat angles C4'-P-C4' energy: -85.755 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -104.501 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1210.364839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.364839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.218930 (E_RNA) where: Base-Base interactions energy: -849.449 where: short stacking energy: -344.442 Base-Backbone interact. energy: -0.549 local terms energy: -361.221032 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -87.164 flat angles P-C4'-P energy: -51.930 tors. eta vs tors. theta energy: -101.689 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1242.839245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.839245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.624441 (E_RNA) where: Base-Base interactions energy: -873.462 where: short stacking energy: -350.109 Base-Backbone interact. energy: 3.807 local terms energy: -373.969232 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -78.123 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -114.580 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: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1184.893384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.893384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.427808 (E_RNA) where: Base-Base interactions energy: -824.476 where: short stacking energy: -344.129 Base-Backbone interact. energy: 0.929 local terms energy: -361.880856 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -71.630 flat angles C4'-P-C4' energy: -78.218 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -100.636 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1084.244104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.244104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.266706 (E_RNA) where: Base-Base interactions energy: -762.077 where: short stacking energy: -319.105 Base-Backbone interact. energy: -3.171 local terms energy: -320.018867 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -77.009 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -85.671 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -961.788004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.788004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.816930 (E_RNA) where: Base-Base interactions energy: -683.187 where: short stacking energy: -269.765 Base-Backbone interact. energy: 0.236 local terms energy: -281.866056 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -46.656 tors. eta vs tors. theta energy: -62.576 Dist. restrs. and SS energy: 3.029 (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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1451.803267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.803267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.633189 (E_RNA) where: Base-Base interactions energy: -1005.000 where: short stacking energy: -436.323 Base-Backbone interact. energy: -1.033 local terms energy: -446.599613 where: bonds (distance) C4'-P energy: -83.112 bonds (distance) P-C4' energy: -77.647 flat angles C4'-P-C4' energy: -89.614 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -130.828 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: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1406.141643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.141643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.079461 (E_RNA) where: Base-Base interactions energy: -995.142 where: short stacking energy: -427.564 Base-Backbone interact. energy: -2.402 local terms energy: -409.535665 where: bonds (distance) C4'-P energy: -72.814 bonds (distance) P-C4' energy: -84.911 flat angles C4'-P-C4' energy: -79.714 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -126.571 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: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1396.312706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.312706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.909368 (E_RNA) where: Base-Base interactions energy: -993.990 where: short stacking energy: -427.076 Base-Backbone interact. energy: -0.048 local terms energy: -402.871418 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -74.535 flat angles C4'-P-C4' energy: -81.081 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -123.546 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1327.161257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.161257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.576731 (E_RNA) where: Base-Base interactions energy: -951.275 where: short stacking energy: -418.105 Base-Backbone interact. energy: 0.900 local terms energy: -377.201620 where: bonds (distance) C4'-P energy: -61.831 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -81.841 flat angles P-C4'-P energy: -56.697 tors. eta vs tors. theta energy: -120.380 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1271.545586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.545586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.131486 (E_RNA) where: Base-Base interactions energy: -909.691 where: short stacking energy: -378.758 Base-Backbone interact. energy: -1.435 local terms energy: -362.005975 where: bonds (distance) C4'-P energy: -77.414 bonds (distance) P-C4' energy: -68.448 flat angles C4'-P-C4' energy: -78.633 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -92.425 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1270.843283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.843283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.425643 (E_RNA) where: Base-Base interactions energy: -879.696 where: short stacking energy: -383.442 Base-Backbone interact. energy: -1.459 local terms energy: -390.270853 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -77.382 flat angles C4'-P-C4' energy: -82.432 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -116.821 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1161.300951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.300951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.595433 (E_RNA) where: Base-Base interactions energy: -821.835 where: short stacking energy: -355.709 Base-Backbone interact. energy: -3.940 local terms energy: -336.820448 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -73.230 flat angles C4'-P-C4' energy: -79.947 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -85.689 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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1142.074168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.074168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.789291 (E_RNA) where: Base-Base interactions energy: -789.643 where: short stacking energy: -331.373 Base-Backbone interact. energy: -0.583 local terms energy: -353.562825 where: bonds (distance) C4'-P energy: -72.833 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -70.961 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1067.441831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.441831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.866958 (E_RNA) where: Base-Base interactions energy: -744.572 where: short stacking energy: -312.214 Base-Backbone interact. energy: 2.723 local terms energy: -326.018411 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -68.115 flat angles C4'-P-C4' energy: -74.046 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -81.655 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -998.130887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.130887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.126288 (E_RNA) where: Base-Base interactions energy: -715.816 where: short stacking energy: -306.996 Base-Backbone interact. energy: -0.728 local terms energy: -284.582303 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -68.517 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. 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: -1444.208969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.208969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.853220 (E_RNA) where: Base-Base interactions energy: -1009.829 where: short stacking energy: -439.817 Base-Backbone interact. energy: -1.387 local terms energy: -433.637515 where: bonds (distance) C4'-P energy: -79.935 bonds (distance) P-C4' energy: -72.847 flat angles C4'-P-C4' energy: -90.491 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -129.537 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1409.193595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.193595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.443779 (E_RNA) where: Base-Base interactions energy: -991.871 where: short stacking energy: -412.835 Base-Backbone interact. energy: 0.654 local terms energy: -418.227296 where: bonds (distance) C4'-P energy: -74.960 bonds (distance) P-C4' energy: -78.586 flat angles C4'-P-C4' energy: -85.369 flat angles P-C4'-P energy: -62.181 tors. eta vs tors. theta energy: -117.132 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1363.210210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.210210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.855865 (E_RNA) where: Base-Base interactions energy: -981.844 where: short stacking energy: -426.592 Base-Backbone interact. energy: -1.365 local terms energy: -380.647320 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -81.027 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -126.073 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: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1347.849108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.849108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.228171 (E_RNA) where: Base-Base interactions energy: -946.809 where: short stacking energy: -400.777 Base-Backbone interact. energy: -1.331 local terms energy: -400.088099 where: bonds (distance) C4'-P energy: -72.005 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -89.177 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -115.116 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1278.392917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.392917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.525558 (E_RNA) where: Base-Base interactions energy: -915.688 where: short stacking energy: -385.278 Base-Backbone interact. energy: -1.278 local terms energy: -362.560366 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -84.489 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -112.409 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1265.372218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.372218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.009782 (E_RNA) where: Base-Base interactions energy: -917.097 where: short stacking energy: -384.031 Base-Backbone interact. energy: 0.134 local terms energy: -349.045894 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -84.885 flat angles P-C4'-P energy: -53.678 tors. eta vs tors. theta energy: -104.614 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1215.555412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.555412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.195230 (E_RNA) where: Base-Base interactions energy: -858.229 where: short stacking energy: -368.740 Base-Backbone interact. energy: -0.909 local terms energy: -357.057617 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -72.454 flat angles C4'-P-C4' energy: -80.270 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -107.195 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1136.497741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.497741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.602425 (E_RNA) where: Base-Base interactions energy: -813.690 where: short stacking energy: -335.504 Base-Backbone interact. energy: -0.400 local terms energy: -324.512867 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -98.366 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1105.186502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.186502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.947763 (E_RNA) where: Base-Base interactions energy: -773.352 where: short stacking energy: -306.240 Base-Backbone interact. energy: -1.382 local terms energy: -331.214571 where: bonds (distance) C4'-P energy: -71.264 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -78.052 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: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -945.823946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.823946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.247439 (E_RNA) where: Base-Base interactions energy: -647.356 where: short stacking energy: -257.627 Base-Backbone interact. energy: -2.539 local terms energy: -299.351844 where: bonds (distance) C4'-P energy: -68.344 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -71.427 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: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1454.271589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.271589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.231204 (E_RNA) where: Base-Base interactions energy: -1033.513 where: short stacking energy: -449.207 Base-Backbone interact. energy: -0.521 local terms energy: -421.197651 where: bonds (distance) C4'-P energy: -69.508 bonds (distance) P-C4' energy: -83.077 flat angles C4'-P-C4' energy: -83.572 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -135.752 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1437.873885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.873885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.933121 (E_RNA) where: Base-Base interactions energy: -997.502 where: short stacking energy: -431.853 Base-Backbone interact. energy: -1.466 local terms energy: -439.965033 where: bonds (distance) C4'-P energy: -81.347 bonds (distance) P-C4' energy: -76.521 flat angles C4'-P-C4' energy: -90.558 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -125.321 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1392.244553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.244553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.998775 (E_RNA) where: Base-Base interactions energy: -983.640 where: short stacking energy: -427.605 Base-Backbone interact. energy: -1.981 local terms energy: -407.377822 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -77.568 flat angles C4'-P-C4' energy: -89.306 flat angles P-C4'-P energy: -56.679 tors. eta vs tors. theta energy: -128.221 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1339.811627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.811627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.859972 (E_RNA) where: Base-Base interactions energy: -934.611 where: short stacking energy: -406.092 Base-Backbone interact. energy: -2.871 local terms energy: -403.378162 where: bonds (distance) C4'-P energy: -69.664 bonds (distance) P-C4' energy: -78.615 flat angles C4'-P-C4' energy: -91.260 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -113.743 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1320.715903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.715903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.353208 (E_RNA) where: Base-Base interactions energy: -941.455 where: short stacking energy: -403.867 Base-Backbone interact. energy: 1.758 local terms energy: -381.656150 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -70.255 flat angles C4'-P-C4' energy: -82.088 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -117.387 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1245.723744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.723744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.377724 (E_RNA) where: Base-Base interactions energy: -877.238 where: short stacking energy: -378.239 Base-Backbone interact. energy: -0.147 local terms energy: -368.992856 where: bonds (distance) C4'-P energy: -64.292 bonds (distance) P-C4' energy: -62.868 flat angles C4'-P-C4' energy: -77.873 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -110.248 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1253.568535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.568535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.110770 (E_RNA) where: Base-Base interactions energy: -883.105 where: short stacking energy: -390.340 Base-Backbone interact. energy: 1.048 local terms energy: -372.053935 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -75.312 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -61.490 tors. eta vs tors. theta energy: -115.039 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1175.342973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.342973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.314301 (E_RNA) where: Base-Base interactions energy: -840.964 where: short stacking energy: -363.861 Base-Backbone interact. energy: -1.946 local terms energy: -333.404807 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -80.437 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -100.415 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1124.231672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.231672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.382771 (E_RNA) where: Base-Base interactions energy: -797.890 where: short stacking energy: -331.817 Base-Backbone interact. energy: 5.226 local terms energy: -332.718982 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -98.215 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -967.402517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.402517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.340729 (E_RNA) where: Base-Base interactions energy: -679.650 where: short stacking energy: -267.549 Base-Backbone interact. energy: 7.446 local terms energy: -299.137418 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -70.805 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -45.833 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1454.962915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.962915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.695469 (E_RNA) where: Base-Base interactions energy: -1006.569 where: short stacking energy: -423.851 Base-Backbone interact. energy: -0.085 local terms energy: -449.041564 where: bonds (distance) C4'-P energy: -80.991 bonds (distance) P-C4' energy: -85.459 flat angles C4'-P-C4' energy: -92.366 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -127.264 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: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1426.365791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.365791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.579035 (E_RNA) where: Base-Base interactions energy: -1003.031 where: short stacking energy: -443.610 Base-Backbone interact. energy: -1.370 local terms energy: -423.177979 where: bonds (distance) C4'-P energy: -73.242 bonds (distance) P-C4' energy: -76.641 flat angles C4'-P-C4' energy: -86.381 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -129.236 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: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1420.582238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.582238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.345472 (E_RNA) where: Base-Base interactions energy: -998.645 where: short stacking energy: -427.685 Base-Backbone interact. energy: -2.177 local terms energy: -420.523128 where: bonds (distance) C4'-P energy: -82.708 bonds (distance) P-C4' energy: -75.459 flat angles C4'-P-C4' energy: -79.471 flat angles P-C4'-P energy: -60.069 tors. eta vs tors. theta energy: -122.815 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: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1357.943210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.943210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.213568 (E_RNA) where: Base-Base interactions energy: -949.002 where: short stacking energy: -416.378 Base-Backbone interact. energy: -1.353 local terms energy: -407.858564 where: bonds (distance) C4'-P energy: -78.230 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -81.960 flat angles P-C4'-P energy: -58.986 tors. eta vs tors. theta energy: -118.807 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1304.866232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.866232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.505042 (E_RNA) where: Base-Base interactions energy: -934.591 where: short stacking energy: -396.521 Base-Backbone interact. energy: -0.293 local terms energy: -370.621416 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -79.323 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -112.529 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1291.040160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.040160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.940332 (E_RNA) where: Base-Base interactions energy: -916.923 where: short stacking energy: -376.456 Base-Backbone interact. energy: -1.767 local terms energy: -373.250405 where: bonds (distance) C4'-P energy: -65.029 bonds (distance) P-C4' energy: -77.222 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -106.132 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1201.000236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.000236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.494651 (E_RNA) where: Base-Base interactions energy: -843.009 where: short stacking energy: -361.246 Base-Backbone interact. energy: -1.794 local terms energy: -357.691371 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -81.517 flat angles P-C4'-P energy: -52.733 tors. eta vs tors. theta energy: -99.825 Dist. restrs. and SS energy: 1.494 (S_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: 116 Temperature: 1.250000 Total energy: -1207.420314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.420314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.881818 (E_RNA) where: Base-Base interactions energy: -851.466 where: short stacking energy: -372.219 Base-Backbone interact. energy: -1.162 local terms energy: -356.253511 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -77.520 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -109.592 Dist. restrs. and SS energy: 1.462 (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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1095.806367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.806367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.531449 (E_RNA) where: Base-Base interactions energy: -778.080 where: short stacking energy: -328.571 Base-Backbone interact. energy: 0.371 local terms energy: -320.822906 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -76.582 flat angles C4'-P-C4' energy: -66.448 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -84.778 Dist. restrs. and SS energy: 2.725 (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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -936.086141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.086141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.506386 (E_RNA) where: Base-Base interactions energy: -652.281 where: short stacking energy: -287.172 Base-Backbone interact. energy: -2.252 local terms energy: -286.973400 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 5.420 (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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1431.694259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.694259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.541857 (E_RNA) where: Base-Base interactions energy: -1008.568 where: short stacking energy: -435.840 Base-Backbone interact. energy: -2.386 local terms energy: -421.587639 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -73.719 flat angles C4'-P-C4' energy: -92.289 flat angles P-C4'-P energy: -65.622 tors. eta vs tors. theta energy: -125.240 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: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1442.758958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.758958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.461381 (E_RNA) where: Base-Base interactions energy: -1004.883 where: short stacking energy: -447.129 Base-Backbone interact. energy: 1.246 local terms energy: -439.823987 where: bonds (distance) C4'-P energy: -75.764 bonds (distance) P-C4' energy: -74.754 flat angles C4'-P-C4' energy: -95.794 flat angles P-C4'-P energy: -62.109 tors. eta vs tors. theta energy: -131.403 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1397.258479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.258479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.417142 (E_RNA) where: Base-Base interactions energy: -992.602 where: short stacking energy: -428.008 Base-Backbone interact. energy: -1.166 local terms energy: -403.649718 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -78.174 flat angles C4'-P-C4' energy: -80.923 flat angles P-C4'-P energy: -61.337 tors. eta vs tors. theta energy: -126.627 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1365.514940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.514940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.219322 (E_RNA) where: Base-Base interactions energy: -955.577 where: short stacking energy: -419.228 Base-Backbone interact. energy: -0.647 local terms energy: -409.994662 where: bonds (distance) C4'-P energy: -75.017 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -120.402 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: 117 Temperature: 1.100000 Total energy: -1293.006060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.006060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.298471 (E_RNA) where: Base-Base interactions energy: -921.093 where: short stacking energy: -387.584 Base-Backbone interact. energy: -0.091 local terms energy: -372.114499 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -120.988 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1264.157948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.157948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.808495 (E_RNA) where: Base-Base interactions energy: -875.395 where: short stacking energy: -361.680 Base-Backbone interact. energy: -0.134 local terms energy: -389.279345 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -70.332 flat angles C4'-P-C4' energy: -85.265 flat angles P-C4'-P energy: -61.904 tors. eta vs tors. theta energy: -107.597 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: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1203.005964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.005964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.294882 (E_RNA) where: Base-Base interactions energy: -837.824 where: short stacking energy: -353.523 Base-Backbone interact. energy: -0.392 local terms energy: -366.079582 where: bonds (distance) C4'-P energy: -62.041 bonds (distance) P-C4' energy: -70.029 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -104.849 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1155.967855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.967855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.761706 (E_RNA) where: Base-Base interactions energy: -835.291 where: short stacking energy: -346.356 Base-Backbone interact. energy: -1.310 local terms energy: -320.161306 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -68.783 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -91.589 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: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1096.139484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.139484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.158689 (E_RNA) where: Base-Base interactions energy: -762.553 where: short stacking energy: -319.783 Base-Backbone interact. energy: 2.160 local terms energy: -336.765588 where: bonds (distance) C4'-P energy: -74.181 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -99.511 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -971.267041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.267041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.331642 (E_RNA) where: Base-Base interactions energy: -667.024 where: short stacking energy: -281.791 Base-Backbone interact. energy: -2.789 local terms energy: -311.518042 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -73.397 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: 10.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1444.541151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.541151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.640499 (E_RNA) where: Base-Base interactions energy: -1019.086 where: short stacking energy: -445.870 Base-Backbone interact. energy: -0.861 local terms energy: -424.693878 where: bonds (distance) C4'-P energy: -71.076 bonds (distance) P-C4' energy: -70.653 flat angles C4'-P-C4' energy: -87.834 flat angles P-C4'-P energy: -63.756 tors. eta vs tors. theta energy: -131.375 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1412.874265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.874265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.172145 (E_RNA) where: Base-Base interactions energy: -1001.082 where: short stacking energy: -439.735 Base-Backbone interact. energy: -1.018 local terms energy: -411.072432 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -81.048 flat angles C4'-P-C4' energy: -86.344 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -125.168 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1394.955609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.955609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.776024 (E_RNA) where: Base-Base interactions energy: -990.406 where: short stacking energy: -418.834 Base-Backbone interact. energy: -2.122 local terms energy: -403.247466 where: bonds (distance) C4'-P energy: -78.328 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -113.203 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: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1360.029333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.029333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.436421 (E_RNA) where: Base-Base interactions energy: -960.045 where: short stacking energy: -422.374 Base-Backbone interact. energy: -1.589 local terms energy: -398.802503 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -70.729 flat angles C4'-P-C4' energy: -89.818 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -126.658 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1283.223002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.223002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.681828 (E_RNA) where: Base-Base interactions energy: -892.274 where: short stacking energy: -385.278 Base-Backbone interact. energy: -0.841 local terms energy: -390.567240 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -72.258 flat angles C4'-P-C4' energy: -85.481 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -106.897 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1267.298960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.298960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.562867 (E_RNA) where: Base-Base interactions energy: -906.280 where: short stacking energy: -384.568 Base-Backbone interact. energy: -1.979 local terms energy: -360.304250 where: bonds (distance) C4'-P energy: -59.769 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -81.883 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -104.397 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1190.320161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.320161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.505319 (E_RNA) where: Base-Base interactions energy: -851.973 where: short stacking energy: -358.821 Base-Backbone interact. energy: 0.093 local terms energy: -339.624860 where: bonds (distance) C4'-P energy: -67.550 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -96.304 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: 118 Temperature: 1.250000 Total energy: -1121.325941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.325941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.462790 (E_RNA) where: Base-Base interactions energy: -809.997 where: short stacking energy: -333.638 Base-Backbone interact. energy: -1.183 local terms energy: -314.283026 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -100.034 Dist. restrs. and SS energy: 4.137 (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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1103.396811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.396811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.284472 (E_RNA) where: Base-Base interactions energy: -791.475 where: short stacking energy: -326.179 Base-Backbone interact. energy: 0.480 local terms energy: -313.290068 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -51.825 tors. eta vs tors. theta energy: -89.948 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -979.521412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.521412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.207355 (E_RNA) where: Base-Base interactions energy: -680.021 where: short stacking energy: -272.599 Base-Backbone interact. energy: 1.343 local terms energy: -303.529019 where: bonds (distance) C4'-P energy: -63.248 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1452.476735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.476735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.858825 (E_RNA) where: Base-Base interactions energy: -1020.920 where: short stacking energy: -427.355 Base-Backbone interact. energy: 0.108 local terms energy: -432.047338 where: bonds (distance) C4'-P energy: -78.226 bonds (distance) P-C4' energy: -72.850 flat angles C4'-P-C4' energy: -91.054 flat angles P-C4'-P energy: -62.178 tors. eta vs tors. theta energy: -127.739 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1398.890598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.890598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.454668 (E_RNA) where: Base-Base interactions energy: -989.323 where: short stacking energy: -405.653 Base-Backbone interact. energy: -1.533 local terms energy: -408.598454 where: bonds (distance) C4'-P energy: -77.251 bonds (distance) P-C4' energy: -68.443 flat angles C4'-P-C4' energy: -81.208 flat angles P-C4'-P energy: -69.081 tors. eta vs tors. theta energy: -112.615 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: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1397.093308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.093308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.307722 (E_RNA) where: Base-Base interactions energy: -985.631 where: short stacking energy: -432.883 Base-Backbone interact. energy: -1.560 local terms energy: -410.117234 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -71.608 flat angles C4'-P-C4' energy: -88.976 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -131.052 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1362.205396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.205396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.534984 (E_RNA) where: Base-Base interactions energy: -970.675 where: short stacking energy: -413.663 Base-Backbone interact. energy: -1.435 local terms energy: -390.425712 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -94.582 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -126.493 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1281.714128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.714128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.125729 (E_RNA) where: Base-Base interactions energy: -918.097 where: short stacking energy: -376.299 Base-Backbone interact. energy: 3.898 local terms energy: -367.925883 where: bonds (distance) C4'-P energy: -60.255 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -105.570 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1260.291349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.291349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.748887 (E_RNA) where: Base-Base interactions energy: -892.954 where: short stacking energy: -386.724 Base-Backbone interact. energy: -0.255 local terms energy: -368.540163 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -78.809 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -110.964 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: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1198.802912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.802912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.720430 (E_RNA) where: Base-Base interactions energy: -867.079 where: short stacking energy: -343.763 Base-Backbone interact. energy: -1.530 local terms energy: -331.111434 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -64.033 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -96.301 Dist. restrs. and SS energy: 0.918 (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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1095.879262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.690462 (E_RNA) where: Base-Base interactions energy: -774.493 where: short stacking energy: -318.470 Base-Backbone interact. energy: -0.093 local terms energy: -323.104025 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -62.351 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -89.022 Dist. restrs. and SS energy: 1.811 (S_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: 119 Temperature: 1.300000 Total energy: -1076.157400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.157400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.244561 (E_RNA) where: Base-Base interactions energy: -748.918 where: short stacking energy: -313.958 Base-Backbone interact. energy: 4.590 local terms energy: -332.916780 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -75.016 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -93.425 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -967.886026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.886026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.624145 (E_RNA) where: Base-Base interactions energy: -665.188 where: short stacking energy: -283.252 Base-Backbone interact. energy: 0.054 local terms energy: -305.489511 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -73.350 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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1460.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.383440 (E_RNA) where: Base-Base interactions energy: -1020.572 where: short stacking energy: -444.642 Base-Backbone interact. energy: -2.197 local terms energy: -438.614761 where: bonds (distance) C4'-P energy: -69.519 bonds (distance) P-C4' energy: -77.670 flat angles C4'-P-C4' energy: -91.299 flat angles P-C4'-P energy: -69.101 tors. eta vs tors. theta energy: -131.026 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1408.588108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.588108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.080563 (E_RNA) where: Base-Base interactions energy: -993.663 where: short stacking energy: -423.421 Base-Backbone interact. energy: -1.410 local terms energy: -414.006969 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -81.877 flat angles C4'-P-C4' energy: -90.027 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -121.621 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: 120 Temperature: 1.000000 Total energy: -1390.316554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.316554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.717053 (E_RNA) where: Base-Base interactions energy: -962.904 where: short stacking energy: -415.140 Base-Backbone interact. energy: -0.758 local terms energy: -427.055094 where: bonds (distance) C4'-P energy: -74.376 bonds (distance) P-C4' energy: -67.864 flat angles C4'-P-C4' energy: -90.802 flat angles P-C4'-P energy: -62.812 tors. eta vs tors. theta energy: -131.200 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: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1346.146696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.146696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.817270 (E_RNA) where: Base-Base interactions energy: -960.010 where: short stacking energy: -425.110 Base-Backbone interact. energy: -1.427 local terms energy: -385.380391 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -78.751 flat angles C4'-P-C4' energy: -77.010 flat angles P-C4'-P energy: -51.671 tors. eta vs tors. theta energy: -118.862 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1290.455776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.455776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.293267 (E_RNA) where: Base-Base interactions energy: -923.806 where: short stacking energy: -394.131 Base-Backbone interact. energy: -0.635 local terms energy: -367.851928 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -77.842 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -110.068 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: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1278.831853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.831853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.672969 (E_RNA) where: Base-Base interactions energy: -915.422 where: short stacking energy: -403.475 Base-Backbone interact. energy: 1.570 local terms energy: -365.821017 where: bonds (distance) C4'-P energy: -64.155 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -116.219 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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1214.474530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.474530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.995384 (E_RNA) where: Base-Base interactions energy: -850.322 where: short stacking energy: -349.100 Base-Backbone interact. energy: 2.459 local terms energy: -367.132098 where: bonds (distance) C4'-P energy: -65.144 bonds (distance) P-C4' energy: -77.254 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -92.861 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1078.562302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.562302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.870332 (E_RNA) where: Base-Base interactions energy: -769.411 where: short stacking energy: -322.633 Base-Backbone interact. energy: 4.421 local terms energy: -315.880297 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -84.511 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1129.143862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.143862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.612570 (E_RNA) where: Base-Base interactions energy: -787.961 where: short stacking energy: -334.670 Base-Backbone interact. energy: 0.330 local terms energy: -342.981082 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -60.723 flat angles C4'-P-C4' energy: -73.847 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -95.323 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -961.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.299686 (E_RNA) where: Base-Base interactions energy: -696.626 where: short stacking energy: -264.989 Base-Backbone interact. energy: -1.216 local terms energy: -265.457221 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1438.877242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.877242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.502907 (E_RNA) where: Base-Base interactions energy: -1011.849 where: short stacking energy: -444.268 Base-Backbone interact. energy: -0.721 local terms energy: -426.933018 where: bonds (distance) C4'-P energy: -76.056 bonds (distance) P-C4' energy: -80.157 flat angles C4'-P-C4' energy: -85.217 flat angles P-C4'-P energy: -58.270 tors. eta vs tors. theta energy: -127.234 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1407.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.359726 (E_RNA) where: Base-Base interactions energy: -990.777 where: short stacking energy: -408.107 Base-Backbone interact. energy: -0.879 local terms energy: -416.704073 where: bonds (distance) C4'-P energy: -74.951 bonds (distance) P-C4' energy: -82.392 flat angles C4'-P-C4' energy: -85.392 flat angles P-C4'-P energy: -55.445 tors. eta vs tors. theta energy: -118.524 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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1387.380731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.380731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.822347 (E_RNA) where: Base-Base interactions energy: -976.649 where: short stacking energy: -423.340 Base-Backbone interact. energy: -0.340 local terms energy: -410.833898 where: bonds (distance) C4'-P energy: -65.235 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -59.416 tors. eta vs tors. theta energy: -122.893 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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1315.319973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.319973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.542293 (E_RNA) where: Base-Base interactions energy: -915.145 where: short stacking energy: -378.883 Base-Backbone interact. energy: -1.570 local terms energy: -400.826582 where: bonds (distance) C4'-P energy: -69.221 bonds (distance) P-C4' energy: -88.154 flat angles C4'-P-C4' energy: -83.937 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -107.773 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1336.383004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.383004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.929187 (E_RNA) where: Base-Base interactions energy: -938.699 where: short stacking energy: -408.525 Base-Backbone interact. energy: -0.519 local terms energy: -397.710747 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -71.469 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -55.531 tors. eta vs tors. theta energy: -126.135 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1298.318969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.318969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.817443 (E_RNA) where: Base-Base interactions energy: -926.653 where: short stacking energy: -396.093 Base-Backbone interact. energy: -0.891 local terms energy: -371.273318 where: bonds (distance) C4'-P energy: -64.347 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -77.311 flat angles P-C4'-P energy: -51.610 tors. eta vs tors. theta energy: -119.871 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1226.728068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.728068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.213844 (E_RNA) where: Base-Base interactions energy: -878.001 where: short stacking energy: -360.835 Base-Backbone interact. energy: -1.995 local terms energy: -347.218127 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -80.070 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -104.709 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1170.363137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.363137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.390295 (E_RNA) where: Base-Base interactions energy: -831.693 where: short stacking energy: -354.946 Base-Backbone interact. energy: 0.730 local terms energy: -340.427662 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -75.298 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -99.706 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1063.350535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.350535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.547939 (E_RNA) where: Base-Base interactions energy: -753.561 where: short stacking energy: -324.225 Base-Backbone interact. energy: -2.026 local terms energy: -311.961011 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -73.026 flat angles C4'-P-C4' energy: -71.626 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -83.741 Dist. restrs. and SS energy: 4.197 (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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -979.379682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.379682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.657925 (E_RNA) where: Base-Base interactions energy: -676.851 where: short stacking energy: -286.537 Base-Backbone interact. energy: 4.670 local terms energy: -318.476305 where: bonds (distance) C4'-P energy: -73.337 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -68.018 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -71.539 Dist. restrs. and SS energy: 11.278 (S_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: 122 Temperature: 0.900000 Total energy: -1433.000146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.000146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.469417 (E_RNA) where: Base-Base interactions energy: -1001.431 where: short stacking energy: -443.321 Base-Backbone interact. energy: -0.898 local terms energy: -431.140647 where: bonds (distance) C4'-P energy: -78.421 bonds (distance) P-C4' energy: -85.915 flat angles C4'-P-C4' energy: -92.115 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -124.641 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1437.604323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.604323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.944183 (E_RNA) where: Base-Base interactions energy: -1004.826 where: short stacking energy: -432.383 Base-Backbone interact. energy: -1.198 local terms energy: -431.921059 where: bonds (distance) C4'-P energy: -78.171 bonds (distance) P-C4' energy: -76.202 flat angles C4'-P-C4' energy: -88.157 flat angles P-C4'-P energy: -60.136 tors. eta vs tors. theta energy: -129.255 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1396.002681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.002681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.110702 (E_RNA) where: Base-Base interactions energy: -971.136 where: short stacking energy: -442.954 Base-Backbone interact. energy: -2.611 local terms energy: -423.363933 where: bonds (distance) C4'-P energy: -73.541 bonds (distance) P-C4' energy: -77.635 flat angles C4'-P-C4' energy: -80.378 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: -130.008 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: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1307.728420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.728420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.533680 (E_RNA) where: Base-Base interactions energy: -930.074 where: short stacking energy: -394.698 Base-Backbone interact. energy: -0.225 local terms energy: -378.234970 where: bonds (distance) C4'-P energy: -67.974 bonds (distance) P-C4' energy: -71.446 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -113.597 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: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1322.076473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.076473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.428669 (E_RNA) where: Base-Base interactions energy: -948.211 where: short stacking energy: -408.801 Base-Backbone interact. energy: 0.024 local terms energy: -374.241455 where: bonds (distance) C4'-P energy: -72.989 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -78.382 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -118.893 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: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1245.112498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.112498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.023131 (E_RNA) where: Base-Base interactions energy: -864.624 where: short stacking energy: -363.409 Base-Backbone interact. energy: -0.759 local terms energy: -380.640000 where: bonds (distance) C4'-P energy: -73.833 bonds (distance) P-C4' energy: -72.186 flat angles C4'-P-C4' energy: -73.967 flat angles P-C4'-P energy: -51.671 tors. eta vs tors. theta energy: -108.984 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: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1205.363048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.363048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.661700 (E_RNA) where: Base-Base interactions energy: -871.047 where: short stacking energy: -351.921 Base-Backbone interact. energy: -0.887 local terms energy: -333.727953 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -102.929 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: 122 Temperature: 1.250000 Total energy: -1171.241798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.241798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.129622 (E_RNA) where: Base-Base interactions energy: -822.018 where: short stacking energy: -330.984 Base-Backbone interact. energy: -2.922 local terms energy: -347.189732 where: bonds (distance) C4'-P energy: -67.964 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -71.821 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -97.721 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1082.519422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.519422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.904585 (E_RNA) where: Base-Base interactions energy: -778.360 where: short stacking energy: -316.153 Base-Backbone interact. energy: -2.432 local terms energy: -305.112917 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -58.979 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -81.697 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -948.096249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.096249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.782519 (E_RNA) where: Base-Base interactions energy: -669.013 where: short stacking energy: -283.406 Base-Backbone interact. energy: 0.481 local terms energy: -284.250338 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -58.574 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1450.393412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.393412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.950161 (E_RNA) where: Base-Base interactions energy: -1010.448 where: short stacking energy: -434.896 Base-Backbone interact. energy: -2.577 local terms energy: -437.924568 where: bonds (distance) C4'-P energy: -77.002 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -93.147 flat angles P-C4'-P energy: -63.754 tors. eta vs tors. theta energy: -130.442 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1420.799965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.799965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.259682 (E_RNA) where: Base-Base interactions energy: -1008.572 where: short stacking energy: -450.108 Base-Backbone interact. energy: -2.094 local terms energy: -410.593324 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -86.710 flat angles P-C4'-P energy: -61.530 tors. eta vs tors. theta energy: -127.723 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1393.196586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.196586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.645334 (E_RNA) where: Base-Base interactions energy: -984.178 where: short stacking energy: -410.963 Base-Backbone interact. energy: -2.273 local terms energy: -407.193897 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -75.996 flat angles P-C4'-P energy: -56.557 tors. eta vs tors. theta energy: -122.760 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1363.303549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.303549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.156055 (E_RNA) where: Base-Base interactions energy: -963.657 where: short stacking energy: -423.141 Base-Backbone interact. energy: 0.287 local terms energy: -400.785811 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -64.246 flat angles C4'-P-C4' energy: -82.252 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -120.803 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: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1292.550758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.550758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.539484 (E_RNA) where: Base-Base interactions energy: -907.616 where: short stacking energy: -381.856 Base-Backbone interact. energy: -2.111 local terms energy: -383.812450 where: bonds (distance) C4'-P energy: -68.523 bonds (distance) P-C4' energy: -82.173 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -103.782 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1262.170512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.170512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.375474 (E_RNA) where: Base-Base interactions energy: -882.620 where: short stacking energy: -377.639 Base-Backbone interact. energy: 1.114 local terms energy: -380.869613 where: bonds (distance) C4'-P energy: -74.250 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -77.581 flat angles P-C4'-P energy: -57.060 tors. eta vs tors. theta energy: -108.090 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: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1214.029070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.029070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.719558 (E_RNA) where: Base-Base interactions energy: -846.924 where: short stacking energy: -346.990 Base-Backbone interact. energy: 0.878 local terms energy: -368.673243 where: bonds (distance) C4'-P energy: -81.593 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -91.876 flat angles P-C4'-P energy: -49.710 tors. eta vs tors. theta energy: -91.780 Dist. restrs. and SS energy: 0.690 (S_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: 123 Temperature: 1.250000 Total energy: -1108.438184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.438184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.858832 (E_RNA) where: Base-Base interactions energy: -775.390 where: short stacking energy: -311.672 Base-Backbone interact. energy: -1.773 local terms energy: -332.696656 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -58.456 flat angles C4'-P-C4' energy: -73.643 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -88.157 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1139.878421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.878421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.551450 (E_RNA) where: Base-Base interactions energy: -788.636 where: short stacking energy: -334.919 Base-Backbone interact. energy: 0.973 local terms energy: -353.888440 where: bonds (distance) C4'-P energy: -64.734 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -75.230 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -95.690 Dist. restrs. and SS energy: 1.673 (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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -882.134509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.134509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.916743 (E_RNA) where: Base-Base interactions energy: -603.564 where: short stacking energy: -239.176 Base-Backbone interact. energy: 0.175 local terms energy: -288.528117 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 9.782 (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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1468.245659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.245659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.871526 (E_RNA) where: Base-Base interactions energy: -1030.720 where: short stacking energy: -447.452 Base-Backbone interact. energy: -1.035 local terms energy: -437.115765 where: bonds (distance) C4'-P energy: -82.283 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -91.196 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -133.739 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1435.896886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.896886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.084194 (E_RNA) where: Base-Base interactions energy: -996.284 where: short stacking energy: -431.392 Base-Backbone interact. energy: -1.188 local terms energy: -439.611666 where: bonds (distance) C4'-P energy: -84.975 bonds (distance) P-C4' energy: -80.913 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -60.778 tors. eta vs tors. theta energy: -129.017 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: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1424.913185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.913185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.460807 (E_RNA) where: Base-Base interactions energy: -1016.491 where: short stacking energy: -437.000 Base-Backbone interact. energy: -4.145 local terms energy: -404.825368 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -84.555 flat angles P-C4'-P energy: -51.436 tors. eta vs tors. theta energy: -130.565 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1373.804020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.804020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.337823 (E_RNA) where: Base-Base interactions energy: -951.718 where: short stacking energy: -426.442 Base-Backbone interact. energy: -1.142 local terms energy: -421.478171 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -74.080 flat angles C4'-P-C4' energy: -87.855 flat angles P-C4'-P energy: -65.882 tors. eta vs tors. theta energy: -128.910 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1281.289179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.289179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.457157 (E_RNA) where: Base-Base interactions energy: -913.673 where: short stacking energy: -372.020 Base-Backbone interact. energy: -0.971 local terms energy: -366.813707 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -68.314 flat angles C4'-P-C4' energy: -85.314 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -100.656 Dist. restrs. and SS energy: 0.168 (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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1295.802440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.802440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.255946 (E_RNA) where: Base-Base interactions energy: -915.553 where: short stacking energy: -364.545 Base-Backbone interact. energy: -1.287 local terms energy: -379.416488 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -82.897 flat angles P-C4'-P energy: -53.832 tors. eta vs tors. theta energy: -108.716 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1205.749172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.749172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.475662 (E_RNA) where: Base-Base interactions energy: -862.611 where: short stacking energy: -354.176 Base-Backbone interact. energy: -1.474 local terms energy: -342.390925 where: bonds (distance) C4'-P energy: -68.068 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -72.853 flat angles P-C4'-P energy: -52.305 tors. eta vs tors. theta energy: -97.173 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: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1117.087189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.087189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.033634 (E_RNA) where: Base-Base interactions energy: -784.999 where: short stacking energy: -337.534 Base-Backbone interact. energy: -1.850 local terms energy: -332.184133 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -71.800 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -88.074 Dist. restrs. and SS energy: 1.946 (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: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1142.185059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.185059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.266332 (E_RNA) where: Base-Base interactions energy: -822.430 where: short stacking energy: -326.347 Base-Backbone interact. energy: -1.425 local terms energy: -319.411730 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -69.596 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -86.609 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: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -931.066968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.066968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.467863 (E_RNA) where: Base-Base interactions energy: -665.538 where: short stacking energy: -261.739 Base-Backbone interact. energy: 0.413 local terms energy: -268.342414 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 2.401 (S_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: 125 Temperature: 0.900000 Total energy: -1445.615536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.615536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.668369 (E_RNA) where: Base-Base interactions energy: -1007.031 where: short stacking energy: -453.861 Base-Backbone interact. energy: -1.792 local terms energy: -437.844935 where: bonds (distance) C4'-P energy: -70.317 bonds (distance) P-C4' energy: -82.137 flat angles C4'-P-C4' energy: -92.631 flat angles P-C4'-P energy: -60.365 tors. eta vs tors. theta energy: -132.394 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: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1437.527407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.527407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.960654 (E_RNA) where: Base-Base interactions energy: -1009.960 where: short stacking energy: -448.925 Base-Backbone interact. energy: -2.248 local terms energy: -425.752191 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -85.209 flat angles C4'-P-C4' energy: -90.043 flat angles P-C4'-P energy: -63.004 tors. eta vs tors. theta energy: -128.293 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1386.504130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.504130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.287553 (E_RNA) where: Base-Base interactions energy: -962.970 where: short stacking energy: -417.488 Base-Backbone interact. energy: -1.418 local terms energy: -422.899434 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -73.767 flat angles C4'-P-C4' energy: -88.592 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -128.416 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1348.993822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.993822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.384134 (E_RNA) where: Base-Base interactions energy: -934.039 where: short stacking energy: -420.216 Base-Backbone interact. energy: -2.007 local terms energy: -413.338359 where: bonds (distance) C4'-P energy: -71.917 bonds (distance) P-C4' energy: -77.230 flat angles C4'-P-C4' energy: -86.408 flat angles P-C4'-P energy: -60.177 tors. eta vs tors. theta energy: -117.606 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: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1290.842455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.842455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.971580 (E_RNA) where: Base-Base interactions energy: -913.736 where: short stacking energy: -370.760 Base-Backbone interact. energy: -1.917 local terms energy: -376.319142 where: bonds (distance) C4'-P energy: -70.123 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -83.174 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -109.525 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1291.546590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.546590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.380688 (E_RNA) where: Base-Base interactions energy: -916.214 where: short stacking energy: -365.682 Base-Backbone interact. energy: -0.724 local terms energy: -375.442801 where: bonds (distance) C4'-P energy: -69.542 bonds (distance) P-C4' energy: -76.604 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -101.115 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1157.509455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.509455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.808408 (E_RNA) where: Base-Base interactions energy: -824.631 where: short stacking energy: -333.119 Base-Backbone interact. energy: -0.791 local terms energy: -332.386323 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -67.192 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -91.547 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: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1135.353436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.353436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.290697 (E_RNA) where: Base-Base interactions energy: -803.550 where: short stacking energy: -316.981 Base-Backbone interact. energy: 4.479 local terms energy: -339.218898 where: bonds (distance) C4'-P energy: -61.309 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -69.467 flat angles P-C4'-P energy: -60.390 tors. eta vs tors. theta energy: -84.261 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1117.467346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.467346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.506393 (E_RNA) where: Base-Base interactions energy: -798.967 where: short stacking energy: -321.822 Base-Backbone interact. energy: 2.737 local terms energy: -322.276658 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -73.327 flat angles P-C4'-P energy: -45.175 tors. eta vs tors. theta energy: -94.291 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -939.662048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.662048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.241320 (E_RNA) where: Base-Base interactions energy: -678.040 where: short stacking energy: -290.711 Base-Backbone interact. energy: -0.265 local terms energy: -267.936048 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. 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: -1435.381222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.381222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.168380 (E_RNA) where: Base-Base interactions energy: -992.922 where: short stacking energy: -432.406 Base-Backbone interact. energy: -2.035 local terms energy: -441.210991 where: bonds (distance) C4'-P energy: -76.502 bonds (distance) P-C4' energy: -80.420 flat angles C4'-P-C4' energy: -93.360 flat angles P-C4'-P energy: -59.450 tors. eta vs tors. theta energy: -131.479 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: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1407.181178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.181178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.099380 (E_RNA) where: Base-Base interactions energy: -988.453 where: short stacking energy: -421.344 Base-Backbone interact. energy: 0.571 local terms energy: -420.217767 where: bonds (distance) C4'-P energy: -74.819 bonds (distance) P-C4' energy: -75.882 flat angles C4'-P-C4' energy: -90.261 flat angles P-C4'-P energy: -59.483 tors. eta vs tors. theta energy: -119.773 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. 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: -1402.057453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.057453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.587491 (E_RNA) where: Base-Base interactions energy: -994.051 where: short stacking energy: -431.478 Base-Backbone interact. energy: -1.491 local terms energy: -407.046108 where: bonds (distance) C4'-P energy: -68.840 bonds (distance) P-C4' energy: -76.543 flat angles C4'-P-C4' energy: -82.800 flat angles P-C4'-P energy: -57.250 tors. eta vs tors. theta energy: -121.613 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1345.141124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.141124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.750316 (E_RNA) where: Base-Base interactions energy: -948.009 where: short stacking energy: -419.827 Base-Backbone interact. energy: 3.675 local terms energy: -401.416553 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -92.176 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -126.905 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: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1311.608849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.608849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.794635 (E_RNA) where: Base-Base interactions energy: -946.700 where: short stacking energy: -393.315 Base-Backbone interact. energy: -3.087 local terms energy: -363.007319 where: bonds (distance) C4'-P energy: -67.475 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -84.009 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -114.752 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: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1233.121174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.121174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.400037 (E_RNA) where: Base-Base interactions energy: -872.182 where: short stacking energy: -364.339 Base-Backbone interact. energy: -1.139 local terms energy: -360.078636 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -77.044 flat angles C4'-P-C4' energy: -80.115 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -99.715 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: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1193.296408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.296408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.876635 (E_RNA) where: Base-Base interactions energy: -852.914 where: short stacking energy: -357.679 Base-Backbone interact. energy: -1.643 local terms energy: -340.319802 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -96.820 Dist. restrs. and SS energy: 1.580 (S_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: 126 Temperature: 1.250000 Total energy: -1172.524924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.524924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.514441 (E_RNA) where: Base-Base interactions energy: -828.754 where: short stacking energy: -332.596 Base-Backbone interact. energy: -2.371 local terms energy: -342.388764 where: bonds (distance) C4'-P energy: -67.099 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -64.773 flat angles P-C4'-P energy: -53.715 tors. eta vs tors. theta energy: -91.741 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: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1100.047393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.047393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.442767 (E_RNA) where: Base-Base interactions energy: -773.049 where: short stacking energy: -307.342 Base-Backbone interact. energy: -1.454 local terms energy: -325.939629 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -61.217 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -97.150 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: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -929.570909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.570909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.688831 (E_RNA) where: Base-Base interactions energy: -647.692 where: short stacking energy: -268.099 Base-Backbone interact. energy: 0.610 local terms energy: -291.606954 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. 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: -1434.983225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.983225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.583049 (E_RNA) where: Base-Base interactions energy: -1006.995 where: short stacking energy: -442.851 Base-Backbone interact. energy: -0.685 local terms energy: -427.903535 where: bonds (distance) C4'-P energy: -82.709 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -86.245 flat angles P-C4'-P energy: -59.280 tors. eta vs tors. theta energy: -127.771 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: 127 Temperature: 0.950000 Total energy: -1420.036048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.036048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.457536 (E_RNA) where: Base-Base interactions energy: -994.089 where: short stacking energy: -457.815 Base-Backbone interact. energy: -1.710 local terms energy: -424.659204 where: bonds (distance) C4'-P energy: -73.693 bonds (distance) P-C4' energy: -79.302 flat angles C4'-P-C4' energy: -82.932 flat angles P-C4'-P energy: -56.245 tors. eta vs tors. theta energy: -132.486 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1367.268794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.268794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.185240 (E_RNA) where: Base-Base interactions energy: -961.127 where: short stacking energy: -403.845 Base-Backbone interact. energy: -1.224 local terms energy: -405.834066 where: bonds (distance) C4'-P energy: -69.962 bonds (distance) P-C4' energy: -66.634 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -121.319 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1333.091098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.091098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.413435 (E_RNA) where: Base-Base interactions energy: -940.874 where: short stacking energy: -403.265 Base-Backbone interact. energy: 2.058 local terms energy: -394.597395 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -68.224 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -125.891 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1336.259705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.259705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.272283 (E_RNA) where: Base-Base interactions energy: -949.824 where: short stacking energy: -402.780 Base-Backbone interact. energy: -0.540 local terms energy: -386.908009 where: bonds (distance) C4'-P energy: -62.093 bonds (distance) P-C4' energy: -78.822 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -51.663 tors. eta vs tors. theta energy: -119.501 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1243.871121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.871121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.824507 (E_RNA) where: Base-Base interactions energy: -904.872 where: short stacking energy: -355.688 Base-Backbone interact. energy: -2.052 local terms energy: -337.900026 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -66.291 flat angles C4'-P-C4' energy: -72.899 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -100.416 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1208.962025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.962025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.868279 (E_RNA) where: Base-Base interactions energy: -877.352 where: short stacking energy: -355.203 Base-Backbone interact. energy: 1.017 local terms energy: -333.533201 where: bonds (distance) C4'-P energy: -59.043 bonds (distance) P-C4' energy: -72.363 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -94.125 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1189.647872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.647872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.389208 (E_RNA) where: Base-Base interactions energy: -847.380 where: short stacking energy: -348.166 Base-Backbone interact. energy: -3.286 local terms energy: -339.723072 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -75.852 flat angles C4'-P-C4' energy: -71.290 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -94.283 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1141.740380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.740380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.775518 (E_RNA) where: Base-Base interactions energy: -806.110 where: short stacking energy: -337.795 Base-Backbone interact. energy: 1.136 local terms energy: -337.801121 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -74.019 flat angles C4'-P-C4' energy: -74.241 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -100.644 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: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -929.964197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.964197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.587127 (E_RNA) where: Base-Base interactions energy: -660.695 where: short stacking energy: -270.771 Base-Backbone interact. energy: 1.575 local terms energy: -279.467440 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1438.536626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.536626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.012147 (E_RNA) where: Base-Base interactions energy: -1010.518 where: short stacking energy: -438.478 Base-Backbone interact. energy: -1.525 local terms energy: -426.969274 where: bonds (distance) C4'-P energy: -73.656 bonds (distance) P-C4' energy: -80.263 flat angles C4'-P-C4' energy: -84.837 flat angles P-C4'-P energy: -60.107 tors. eta vs tors. theta energy: -128.107 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1411.117544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.117544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.060663 (E_RNA) where: Base-Base interactions energy: -975.088 where: short stacking energy: -416.363 Base-Backbone interact. energy: -2.649 local terms energy: -434.323738 where: bonds (distance) C4'-P energy: -78.998 bonds (distance) P-C4' energy: -72.724 flat angles C4'-P-C4' energy: -93.854 flat angles P-C4'-P energy: -63.253 tors. eta vs tors. theta energy: -125.495 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1380.104522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.104522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.515698 (E_RNA) where: Base-Base interactions energy: -969.482 where: short stacking energy: -439.932 Base-Backbone interact. energy: -1.666 local terms energy: -409.367426 where: bonds (distance) C4'-P energy: -62.431 bonds (distance) P-C4' energy: -76.081 flat angles C4'-P-C4' energy: -91.807 flat angles P-C4'-P energy: -53.584 tors. eta vs tors. theta energy: -125.465 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1358.464381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.464381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.768636 (E_RNA) where: Base-Base interactions energy: -972.031 where: short stacking energy: -410.286 Base-Backbone interact. energy: -1.160 local terms energy: -385.577115 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -69.621 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -119.220 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1317.789031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.789031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.424513 (E_RNA) where: Base-Base interactions energy: -928.328 where: short stacking energy: -406.430 Base-Backbone interact. energy: 2.954 local terms energy: -393.050829 where: bonds (distance) C4'-P energy: -73.112 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -84.245 flat angles P-C4'-P energy: -58.077 tors. eta vs tors. theta energy: -113.749 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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1266.843924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.843924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.180404 (E_RNA) where: Base-Base interactions energy: -904.813 where: short stacking energy: -388.280 Base-Backbone interact. energy: 3.180 local terms energy: -365.547126 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -68.580 flat angles C4'-P-C4' energy: -82.762 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -100.511 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1211.593691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.593691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.141910 (E_RNA) where: Base-Base interactions energy: -856.656 where: short stacking energy: -353.736 Base-Backbone interact. energy: 1.546 local terms energy: -357.032695 where: bonds (distance) C4'-P energy: -59.270 bonds (distance) P-C4' energy: -70.341 flat angles C4'-P-C4' energy: -78.227 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -101.523 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1172.524533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.524533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.472106 (E_RNA) where: Base-Base interactions energy: -826.037 where: short stacking energy: -342.308 Base-Backbone interact. energy: -3.692 local terms energy: -343.742797 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -75.287 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -99.781 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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1167.067039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.067039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.989214 (E_RNA) where: Base-Base interactions energy: -854.351 where: short stacking energy: -335.506 Base-Backbone interact. energy: 2.161 local terms energy: -315.798678 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -64.149 flat angles C4'-P-C4' energy: -81.884 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -85.746 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: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -951.386187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.386187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.385675 (E_RNA) where: Base-Base interactions energy: -665.716 where: short stacking energy: -270.740 Base-Backbone interact. energy: -2.707 local terms energy: -289.962537 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 6.999 (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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1433.907481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.907481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.410457 (E_RNA) where: Base-Base interactions energy: -1026.389 where: short stacking energy: -432.387 Base-Backbone interact. energy: -0.655 local terms energy: -407.366255 where: bonds (distance) C4'-P energy: -78.888 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -84.052 flat angles P-C4'-P energy: -53.967 tors. eta vs tors. theta energy: -125.151 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: 129 Temperature: 0.950000 Total energy: -1408.646804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.646804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.704814 (E_RNA) where: Base-Base interactions energy: -982.945 where: short stacking energy: -422.305 Base-Backbone interact. energy: -1.139 local terms energy: -425.620759 where: bonds (distance) C4'-P energy: -82.519 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -88.740 flat angles P-C4'-P energy: -63.537 tors. eta vs tors. theta energy: -121.357 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1381.489383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.489383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.115615 (E_RNA) where: Base-Base interactions energy: -969.514 where: short stacking energy: -433.212 Base-Backbone interact. energy: -0.305 local terms energy: -412.296458 where: bonds (distance) C4'-P energy: -79.428 bonds (distance) P-C4' energy: -73.104 flat angles C4'-P-C4' energy: -81.684 flat angles P-C4'-P energy: -52.687 tors. eta vs tors. theta energy: -125.394 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1361.176112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.176112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.647188 (E_RNA) where: Base-Base interactions energy: -954.940 where: short stacking energy: -405.500 Base-Backbone interact. energy: -1.451 local terms energy: -405.256603 where: bonds (distance) C4'-P energy: -75.472 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -82.837 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -123.410 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1336.720864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.720864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.452071 (E_RNA) where: Base-Base interactions energy: -957.549 where: short stacking energy: -406.098 Base-Backbone interact. energy: -2.001 local terms energy: -377.902351 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -77.176 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -114.085 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1268.207386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.207386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.736773 (E_RNA) where: Base-Base interactions energy: -900.924 where: short stacking energy: -378.913 Base-Backbone interact. energy: -2.801 local terms energy: -365.012214 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -68.018 flat angles C4'-P-C4' energy: -88.333 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -111.914 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1217.017007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.017007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.915185 (E_RNA) where: Base-Base interactions energy: -877.214 where: short stacking energy: -371.554 Base-Backbone interact. energy: 1.226 local terms energy: -342.926986 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -74.683 flat angles C4'-P-C4' energy: -70.361 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -103.408 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1176.937002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.937002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.445521 (E_RNA) where: Base-Base interactions energy: -856.545 where: short stacking energy: -342.234 Base-Backbone interact. energy: 2.685 local terms energy: -323.585641 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -73.031 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -92.786 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1139.606986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.606986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.153212 (E_RNA) where: Base-Base interactions energy: -828.316 where: short stacking energy: -349.444 Base-Backbone interact. energy: 6.833 local terms energy: -318.670070 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -72.798 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -89.039 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -967.432855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.432855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.062412 (E_RNA) where: Base-Base interactions energy: -683.996 where: short stacking energy: -299.823 Base-Backbone interact. energy: -0.890 local terms energy: -287.176469 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -74.770 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1429.164862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.164862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.771658 (E_RNA) where: Base-Base interactions energy: -1014.315 where: short stacking energy: -456.805 Base-Backbone interact. energy: -0.479 local terms energy: -414.976971 where: bonds (distance) C4'-P energy: -71.111 bonds (distance) P-C4' energy: -75.359 flat angles C4'-P-C4' energy: -86.293 flat angles P-C4'-P energy: -56.846 tors. eta vs tors. theta energy: -125.368 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1430.272289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.272289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.812129 (E_RNA) where: Base-Base interactions energy: -1017.047 where: short stacking energy: -416.551 Base-Backbone interact. energy: 0.974 local terms energy: -414.739191 where: bonds (distance) C4'-P energy: -76.920 bonds (distance) P-C4' energy: -67.361 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -61.912 tors. eta vs tors. theta energy: -122.290 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1398.978978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.978978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.315780 (E_RNA) where: Base-Base interactions energy: -985.997 where: short stacking energy: -425.199 Base-Backbone interact. energy: -0.201 local terms energy: -413.118063 where: bonds (distance) C4'-P energy: -73.102 bonds (distance) P-C4' energy: -66.086 flat angles C4'-P-C4' energy: -93.156 flat angles P-C4'-P energy: -56.894 tors. eta vs tors. theta energy: -123.881 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1356.125524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.125524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.623775 (E_RNA) where: Base-Base interactions energy: -953.665 where: short stacking energy: -403.554 Base-Backbone interact. energy: -1.126 local terms energy: -401.832115 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -75.473 flat angles C4'-P-C4' energy: -84.872 flat angles P-C4'-P energy: -49.786 tors. eta vs tors. theta energy: -120.833 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: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1313.204550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.204550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.843968 (E_RNA) where: Base-Base interactions energy: -939.965 where: short stacking energy: -411.450 Base-Backbone interact. energy: -1.074 local terms energy: -372.804473 where: bonds (distance) C4'-P energy: -67.926 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -112.501 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1250.856133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.856133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.554153 (E_RNA) where: Base-Base interactions energy: -890.853 where: short stacking energy: -377.448 Base-Backbone interact. energy: 1.744 local terms energy: -362.445805 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -79.881 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -110.143 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1247.654507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.654507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.025650 (E_RNA) where: Base-Base interactions energy: -867.642 where: short stacking energy: -361.050 Base-Backbone interact. energy: -1.332 local terms energy: -380.051605 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -74.716 flat angles C4'-P-C4' energy: -82.757 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -106.508 Dist. restrs. and SS energy: 1.371 (S_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: 130 Temperature: 1.250000 Total energy: -1120.496657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.496657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.272238 (E_RNA) where: Base-Base interactions energy: -780.543 where: short stacking energy: -321.471 Base-Backbone interact. energy: -0.049 local terms energy: -341.680329 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -71.832 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -49.628 tors. eta vs tors. theta energy: -89.446 Dist. restrs. and SS energy: 1.776 (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: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1007.090483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.090483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.001585 (E_RNA) where: Base-Base interactions energy: -692.952 where: short stacking energy: -298.036 Base-Backbone interact. energy: -0.863 local terms energy: -325.186531 where: bonds (distance) C4'-P energy: -66.305 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -76.389 Dist. restrs. and SS energy: 11.911 (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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1122.784845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.784845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.957072 (E_RNA) where: Base-Base interactions energy: -800.742 where: short stacking energy: -331.999 Base-Backbone interact. energy: -1.195 local terms energy: -322.019233 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -94.664 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: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1438.788694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.788694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.206251 (E_RNA) where: Base-Base interactions energy: -1012.999 where: short stacking energy: -451.242 Base-Backbone interact. energy: -2.411 local terms energy: -423.796709 where: bonds (distance) C4'-P energy: -74.458 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -88.067 flat angles P-C4'-P energy: -67.025 tors. eta vs tors. theta energy: -128.231 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1430.660080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.660080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.200247 (E_RNA) where: Base-Base interactions energy: -1018.966 where: short stacking energy: -417.735 Base-Backbone interact. energy: -0.731 local terms energy: -411.503869 where: bonds (distance) C4'-P energy: -77.531 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -85.033 flat angles P-C4'-P energy: -55.016 tors. eta vs tors. theta energy: -121.252 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1372.278606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.278606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.000100 (E_RNA) where: Base-Base interactions energy: -966.004 where: short stacking energy: -419.838 Base-Backbone interact. energy: -1.338 local terms energy: -406.657921 where: bonds (distance) C4'-P energy: -69.772 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -83.784 flat angles P-C4'-P energy: -59.700 tors. eta vs tors. theta energy: -124.015 Dist. restrs. and SS energy: 1.721 (S_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: 131 Temperature: 1.050000 Total energy: -1351.395330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.395330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.708285 (E_RNA) where: Base-Base interactions energy: -939.412 where: short stacking energy: -394.081 Base-Backbone interact. energy: 0.737 local terms energy: -413.033322 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -76.324 flat angles C4'-P-C4' energy: -90.197 flat angles P-C4'-P energy: -56.706 tors. eta vs tors. theta energy: -123.628 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: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1332.500708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.500708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.502301 (E_RNA) where: Base-Base interactions energy: -933.210 where: short stacking energy: -382.084 Base-Backbone interact. energy: -1.745 local terms energy: -398.547192 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -71.737 flat angles C4'-P-C4' energy: -90.673 flat angles P-C4'-P energy: -64.936 tors. eta vs tors. theta energy: -118.551 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: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1256.500318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.500318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.259078 (E_RNA) where: Base-Base interactions energy: -895.971 where: short stacking energy: -388.917 Base-Backbone interact. energy: 3.421 local terms energy: -364.709182 where: bonds (distance) C4'-P energy: -65.320 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -75.397 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -113.699 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1200.239169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.239169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.000961 (E_RNA) where: Base-Base interactions energy: -853.055 where: short stacking energy: -349.765 Base-Backbone interact. energy: -1.363 local terms energy: -346.583592 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -81.490 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -96.339 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1117.792965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.792965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.717391 (E_RNA) where: Base-Base interactions energy: -774.566 where: short stacking energy: -313.646 Base-Backbone interact. energy: -0.072 local terms energy: -344.079752 where: bonds (distance) C4'-P energy: -78.274 bonds (distance) P-C4' energy: -80.943 flat angles C4'-P-C4' energy: -75.252 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -80.030 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -964.918096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.918096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.737400 (E_RNA) where: Base-Base interactions energy: -676.653 where: short stacking energy: -265.228 Base-Backbone interact. energy: -2.439 local terms energy: -294.644778 where: bonds (distance) C4'-P energy: -67.491 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -75.068 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1094.120339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.120339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.411795 (E_RNA) where: Base-Base interactions energy: -801.440 where: short stacking energy: -330.799 Base-Backbone interact. energy: -2.123 local terms energy: -293.848278 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -92.390 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: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1456.578988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.578988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.061013 (E_RNA) where: Base-Base interactions energy: -1017.151 where: short stacking energy: -443.460 Base-Backbone interact. energy: -0.757 local terms energy: -439.153584 where: bonds (distance) C4'-P energy: -71.417 bonds (distance) P-C4' energy: -80.920 flat angles C4'-P-C4' energy: -88.668 flat angles P-C4'-P energy: -61.468 tors. eta vs tors. theta energy: -136.680 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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1419.227154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.227154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.325734 (E_RNA) where: Base-Base interactions energy: -1008.057 where: short stacking energy: -424.497 Base-Backbone interact. energy: -0.908 local terms energy: -410.360510 where: bonds (distance) C4'-P energy: -77.147 bonds (distance) P-C4' energy: -74.993 flat angles C4'-P-C4' energy: -89.924 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -117.885 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: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1380.050543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.050543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.374106 (E_RNA) where: Base-Base interactions energy: -975.429 where: short stacking energy: -405.398 Base-Backbone interact. energy: -0.461 local terms energy: -404.484205 where: bonds (distance) C4'-P energy: -80.211 bonds (distance) P-C4' energy: -76.285 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -51.721 tors. eta vs tors. theta energy: -115.472 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1352.089287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.089287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.449715 (E_RNA) where: Base-Base interactions energy: -954.015 where: short stacking energy: -392.878 Base-Backbone interact. energy: 0.423 local terms energy: -398.857286 where: bonds (distance) C4'-P energy: -77.598 bonds (distance) P-C4' energy: -76.562 flat angles C4'-P-C4' energy: -85.289 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -106.279 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1322.388806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.388806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.413193 (E_RNA) where: Base-Base interactions energy: -935.544 where: short stacking energy: -381.088 Base-Backbone interact. energy: -0.585 local terms energy: -387.284391 where: bonds (distance) C4'-P energy: -76.198 bonds (distance) P-C4' energy: -71.126 flat angles C4'-P-C4' energy: -76.795 flat angles P-C4'-P energy: -51.765 tors. eta vs tors. theta energy: -111.401 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1267.006052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.006052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.421251 (E_RNA) where: Base-Base interactions energy: -902.897 where: short stacking energy: -382.964 Base-Backbone interact. energy: 0.846 local terms energy: -365.369821 where: bonds (distance) C4'-P energy: -63.077 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -110.817 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: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1212.072311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.072311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.370255 (E_RNA) where: Base-Base interactions energy: -863.034 where: short stacking energy: -360.189 Base-Backbone interact. energy: -1.102 local terms energy: -349.233727 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -49.976 tors. eta vs tors. theta energy: -101.276 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: 132 Temperature: 1.250000 Total energy: -1130.533937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.533937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.500501 (E_RNA) where: Base-Base interactions energy: -805.100 where: short stacking energy: -335.114 Base-Backbone interact. energy: 3.070 local terms energy: -329.470099 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -77.747 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -97.899 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1132.051957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.051957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.707378 (E_RNA) where: Base-Base interactions energy: -797.223 where: short stacking energy: -335.336 Base-Backbone interact. energy: -4.546 local terms energy: -330.938613 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -69.061 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -91.717 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -920.769525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.769525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.650299 (E_RNA) where: Base-Base interactions energy: -643.217 where: short stacking energy: -262.156 Base-Backbone interact. energy: -1.212 local terms energy: -280.221548 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1458.079103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.079103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.486975 (E_RNA) where: Base-Base interactions energy: -1007.329 where: short stacking energy: -445.285 Base-Backbone interact. energy: 5.037 local terms energy: -456.195041 where: bonds (distance) C4'-P energy: -76.744 bonds (distance) P-C4' energy: -86.596 flat angles C4'-P-C4' energy: -97.071 flat angles P-C4'-P energy: -63.149 tors. eta vs tors. theta energy: -132.635 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1388.336506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.336506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.636866 (E_RNA) where: Base-Base interactions energy: -970.265 where: short stacking energy: -403.797 Base-Backbone interact. energy: -0.606 local terms energy: -418.766427 where: bonds (distance) C4'-P energy: -81.838 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -123.788 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1373.689612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.689612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.234376 (E_RNA) where: Base-Base interactions energy: -966.307 where: short stacking energy: -414.978 Base-Backbone interact. energy: -1.493 local terms energy: -406.434365 where: bonds (distance) C4'-P energy: -69.307 bonds (distance) P-C4' energy: -79.421 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -60.038 tors. eta vs tors. theta energy: -125.315 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1361.073034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.073034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.687612 (E_RNA) where: Base-Base interactions energy: -952.769 where: short stacking energy: -411.438 Base-Backbone interact. energy: 1.311 local terms energy: -410.229804 where: bonds (distance) C4'-P energy: -76.744 bonds (distance) P-C4' energy: -77.067 flat angles C4'-P-C4' energy: -80.352 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -119.460 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: 133 Temperature: 1.100000 Total energy: -1316.557056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.557056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.113512 (E_RNA) where: Base-Base interactions energy: -927.989 where: short stacking energy: -392.585 Base-Backbone interact. energy: -1.006 local terms energy: -388.118570 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -82.618 flat angles C4'-P-C4' energy: -87.574 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -116.926 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1253.989284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.989284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.887834 (E_RNA) where: Base-Base interactions energy: -890.377 where: short stacking energy: -371.892 Base-Backbone interact. energy: 0.334 local terms energy: -364.844827 where: bonds (distance) C4'-P energy: -73.580 bonds (distance) P-C4' energy: -63.461 flat angles C4'-P-C4' energy: -81.356 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -98.060 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1238.142191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.142191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.988769 (E_RNA) where: Base-Base interactions energy: -877.858 where: short stacking energy: -356.643 Base-Backbone interact. energy: -0.889 local terms energy: -360.241191 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -75.954 flat angles C4'-P-C4' energy: -77.648 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -101.490 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1111.960012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.960012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.538230 (E_RNA) where: Base-Base interactions energy: -792.037 where: short stacking energy: -323.615 Base-Backbone interact. energy: -1.411 local terms energy: -319.089875 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -77.878 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1123.155921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.155921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.578009 (E_RNA) where: Base-Base interactions energy: -812.508 where: short stacking energy: -330.323 Base-Backbone interact. energy: 1.861 local terms energy: -312.931446 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -65.665 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -83.708 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -922.768107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.768107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.610653 (E_RNA) where: Base-Base interactions energy: -643.923 where: short stacking energy: -265.459 Base-Backbone interact. energy: -1.582 local terms energy: -280.106403 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 2.843 (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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1453.795556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.795556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.115169 (E_RNA) where: Base-Base interactions energy: -1012.290 where: short stacking energy: -445.900 Base-Backbone interact. energy: -0.772 local terms energy: -441.052926 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -84.166 flat angles C4'-P-C4' energy: -91.212 flat angles P-C4'-P energy: -63.405 tors. eta vs tors. theta energy: -132.514 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1391.982480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.982480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.367265 (E_RNA) where: Base-Base interactions energy: -992.422 where: short stacking energy: -413.944 Base-Backbone interact. energy: -2.612 local terms energy: -397.333367 where: bonds (distance) C4'-P energy: -65.411 bonds (distance) P-C4' energy: -70.916 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -60.135 tors. eta vs tors. theta energy: -119.365 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: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1391.526672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.526672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.158668 (E_RNA) where: Base-Base interactions energy: -977.837 where: short stacking energy: -433.080 Base-Backbone interact. energy: 2.677 local terms energy: -416.999325 where: bonds (distance) C4'-P energy: -70.658 bonds (distance) P-C4' energy: -73.252 flat angles C4'-P-C4' energy: -90.973 flat angles P-C4'-P energy: -60.831 tors. eta vs tors. theta energy: -121.285 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: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1361.212314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.212314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.177296 (E_RNA) where: Base-Base interactions energy: -961.257 where: short stacking energy: -421.495 Base-Backbone interact. energy: -1.800 local terms energy: -399.120660 where: bonds (distance) C4'-P energy: -71.129 bonds (distance) P-C4' energy: -70.534 flat angles C4'-P-C4' energy: -81.379 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -124.989 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1282.331049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.331049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.797717 (E_RNA) where: Base-Base interactions energy: -908.103 where: short stacking energy: -362.798 Base-Backbone interact. energy: -2.150 local terms energy: -372.544595 where: bonds (distance) C4'-P energy: -72.650 bonds (distance) P-C4' energy: -68.293 flat angles C4'-P-C4' energy: -84.979 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -101.667 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: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1285.973606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.973606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.056097 (E_RNA) where: Base-Base interactions energy: -922.761 where: short stacking energy: -384.064 Base-Backbone interact. energy: -1.082 local terms energy: -363.212922 where: bonds (distance) C4'-P energy: -63.471 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -84.225 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -109.152 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1190.644353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.644353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.404632 (E_RNA) where: Base-Base interactions energy: -850.110 where: short stacking energy: -345.770 Base-Backbone interact. energy: -1.123 local terms energy: -340.171732 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -78.338 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -96.468 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: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1108.136638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.136638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.900246 (E_RNA) where: Base-Base interactions energy: -789.499 where: short stacking energy: -330.282 Base-Backbone interact. energy: -0.331 local terms energy: -319.070073 where: bonds (distance) C4'-P energy: -63.341 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -89.290 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1137.745085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.745085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.087832 (E_RNA) where: Base-Base interactions energy: -789.726 where: short stacking energy: -320.837 Base-Backbone interact. energy: -2.936 local terms energy: -345.425574 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -96.648 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -916.367426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.367426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.273721 (E_RNA) where: Base-Base interactions energy: -658.837 where: short stacking energy: -272.987 Base-Backbone interact. energy: -1.857 local terms energy: -260.579566 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1451.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.107556 (E_RNA) where: Base-Base interactions energy: -1006.621 where: short stacking energy: -445.467 Base-Backbone interact. energy: -1.716 local terms energy: -443.770290 where: bonds (distance) C4'-P energy: -75.839 bonds (distance) P-C4' energy: -81.297 flat angles C4'-P-C4' energy: -96.951 flat angles P-C4'-P energy: -59.701 tors. eta vs tors. theta energy: -129.982 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: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1417.228713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.228713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.397907 (E_RNA) where: Base-Base interactions energy: -986.327 where: short stacking energy: -431.041 Base-Backbone interact. energy: -4.256 local terms energy: -426.814550 where: bonds (distance) C4'-P energy: -80.250 bonds (distance) P-C4' energy: -76.068 flat angles C4'-P-C4' energy: -91.102 flat angles P-C4'-P energy: -53.624 tors. eta vs tors. theta energy: -125.770 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. 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: -1354.567384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.567384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.071580 (E_RNA) where: Base-Base interactions energy: -952.562 where: short stacking energy: -390.067 Base-Backbone interact. energy: -2.002 local terms energy: -400.507597 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -77.393 flat angles C4'-P-C4' energy: -88.975 flat angles P-C4'-P energy: -58.387 tors. eta vs tors. theta energy: -114.371 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: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1351.399127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.399127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.900454 (E_RNA) where: Base-Base interactions energy: -951.267 where: short stacking energy: -402.768 Base-Backbone interact. energy: -2.475 local terms energy: -398.158542 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -84.917 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -118.543 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1268.199530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.199530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.752805 (E_RNA) where: Base-Base interactions energy: -911.014 where: short stacking energy: -371.532 Base-Backbone interact. energy: -1.917 local terms energy: -355.820967 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -76.560 flat angles C4'-P-C4' energy: -82.093 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -99.885 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1295.819396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.819396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.699847 (E_RNA) where: Base-Base interactions energy: -911.464 where: short stacking energy: -380.803 Base-Backbone interact. energy: -1.958 local terms energy: -383.278522 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -83.021 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -113.484 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1198.642679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.642679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.543588 (E_RNA) where: Base-Base interactions energy: -851.761 where: short stacking energy: -348.854 Base-Backbone interact. energy: 0.974 local terms energy: -348.756382 where: bonds (distance) C4'-P energy: -67.991 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -74.097 flat angles P-C4'-P energy: -53.450 tors. eta vs tors. theta energy: -93.779 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: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1057.531860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.531860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.725099 (E_RNA) where: Base-Base interactions energy: -743.928 where: short stacking energy: -292.764 Base-Backbone interact. energy: 1.929 local terms energy: -317.725964 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -68.319 flat angles C4'-P-C4' energy: -74.391 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: 2.193 (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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1168.055128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.055128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.414883 (E_RNA) where: Base-Base interactions energy: -846.029 where: short stacking energy: -339.152 Base-Backbone interact. energy: -3.238 local terms energy: -319.148411 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -69.345 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -95.790 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: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -906.493727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.493727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.837460 (E_RNA) where: Base-Base interactions energy: -640.230 where: short stacking energy: -257.155 Base-Backbone interact. energy: 0.358 local terms energy: -272.965465 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1458.370220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.370220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.772180 (E_RNA) where: Base-Base interactions energy: -1016.814 where: short stacking energy: -453.466 Base-Backbone interact. energy: -2.114 local terms energy: -439.843954 where: bonds (distance) C4'-P energy: -68.314 bonds (distance) P-C4' energy: -82.853 flat angles C4'-P-C4' energy: -92.456 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -133.553 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: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1433.115603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.115603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.310113 (E_RNA) where: Base-Base interactions energy: -1013.602 where: short stacking energy: -433.450 Base-Backbone interact. energy: -0.069 local terms energy: -419.638734 where: bonds (distance) C4'-P energy: -75.092 bonds (distance) P-C4' energy: -78.368 flat angles C4'-P-C4' energy: -88.230 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -122.982 Dist. restrs. and SS energy: 0.195 (S_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: -1373.446610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.446610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.623347 (E_RNA) where: Base-Base interactions energy: -995.113 where: short stacking energy: -427.366 Base-Backbone interact. energy: -0.612 local terms energy: -378.898112 where: bonds (distance) C4'-P energy: -65.012 bonds (distance) P-C4' energy: -63.944 flat angles C4'-P-C4' energy: -87.621 flat angles P-C4'-P energy: -48.713 tors. eta vs tors. theta energy: -113.608 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1339.244275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.244275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.814727 (E_RNA) where: Base-Base interactions energy: -948.768 where: short stacking energy: -401.652 Base-Backbone interact. energy: -1.447 local terms energy: -389.600253 where: bonds (distance) C4'-P energy: -63.175 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -82.849 flat angles P-C4'-P energy: -59.925 tors. eta vs tors. theta energy: -111.753 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: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1307.471744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.471744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.993260 (E_RNA) where: Base-Base interactions energy: -921.830 where: short stacking energy: -376.293 Base-Backbone interact. energy: 2.009 local terms energy: -388.172951 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -110.960 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1238.992610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.992610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.574013 (E_RNA) where: Base-Base interactions energy: -877.581 where: short stacking energy: -368.282 Base-Backbone interact. energy: 0.459 local terms energy: -362.452161 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -83.716 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -99.432 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: 136 Temperature: 1.200000 Total energy: -1215.074814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.074814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.017170 (E_RNA) where: Base-Base interactions energy: -867.652 where: short stacking energy: -351.909 Base-Backbone interact. energy: -2.019 local terms energy: -346.345944 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -99.102 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: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1060.209330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.209330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.226480 (E_RNA) where: Base-Base interactions energy: -745.244 where: short stacking energy: -295.148 Base-Backbone interact. energy: -1.621 local terms energy: -315.361522 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: 2.017 (S_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: 136 Temperature: 1.300000 Total energy: -1182.892508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.892508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.616246 (E_RNA) where: Base-Base interactions energy: -841.516 where: short stacking energy: -349.414 Base-Backbone interact. energy: -1.682 local terms energy: -341.418590 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -51.388 tors. eta vs tors. theta energy: -108.739 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: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -918.179871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.179871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.971185 (E_RNA) where: Base-Base interactions energy: -663.991 where: short stacking energy: -256.636 Base-Backbone interact. energy: -0.074 local terms energy: -256.906460 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -62.611 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -53.894 Dist. restrs. and SS energy: 2.791 (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: 137 Temperature: 0.900000 Total energy: -1454.974338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.974338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.197419 (E_RNA) where: Base-Base interactions energy: -1018.892 where: short stacking energy: -448.944 Base-Backbone interact. energy: -0.220 local terms energy: -436.085052 where: bonds (distance) C4'-P energy: -69.418 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -97.232 flat angles P-C4'-P energy: -63.815 tors. eta vs tors. theta energy: -133.158 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1394.000063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.000063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.446667 (E_RNA) where: Base-Base interactions energy: -991.565 where: short stacking energy: -428.800 Base-Backbone interact. energy: -1.574 local terms energy: -401.308391 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -77.233 flat angles C4'-P-C4' energy: -80.174 flat angles P-C4'-P energy: -57.666 tors. eta vs tors. theta energy: -121.025 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1366.319852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.319852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.978941 (E_RNA) where: Base-Base interactions energy: -968.758 where: short stacking energy: -404.459 Base-Backbone interact. energy: -0.178 local terms energy: -398.042285 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -81.047 flat angles C4'-P-C4' energy: -82.977 flat angles P-C4'-P energy: -60.238 tors. eta vs tors. theta energy: -108.146 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1312.771566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.771566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.359669 (E_RNA) where: Base-Base interactions energy: -920.397 where: short stacking energy: -401.601 Base-Backbone interact. energy: -0.857 local terms energy: -392.105984 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -68.303 flat angles C4'-P-C4' energy: -81.183 flat angles P-C4'-P energy: -56.560 tors. eta vs tors. theta energy: -117.507 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: 137 Temperature: 1.100000 Total energy: -1330.214259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.214259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.238905 (E_RNA) where: Base-Base interactions energy: -929.088 where: short stacking energy: -404.725 Base-Backbone interact. energy: -1.803 local terms energy: -401.347703 where: bonds (distance) C4'-P energy: -78.487 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -90.601 flat angles P-C4'-P energy: -56.318 tors. eta vs tors. theta energy: -112.935 Dist. restrs. and SS energy: 2.025 (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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1246.496619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.496619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.117100 (E_RNA) where: Base-Base interactions energy: -872.809 where: short stacking energy: -370.383 Base-Backbone interact. energy: -1.439 local terms energy: -372.869134 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -89.938 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -102.970 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: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1164.169816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.169816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.775977 (E_RNA) where: Base-Base interactions energy: -825.202 where: short stacking energy: -361.081 Base-Backbone interact. energy: -0.839 local terms energy: -338.735105 where: bonds (distance) C4'-P energy: -67.926 bonds (distance) P-C4' energy: -65.477 flat angles C4'-P-C4' energy: -74.358 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -88.384 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1182.257515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.257515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.343865 (E_RNA) where: Base-Base interactions energy: -850.873 where: short stacking energy: -358.510 Base-Backbone interact. energy: -0.846 local terms energy: -331.624528 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -73.211 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -97.485 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1054.949210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.949210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.810348 (E_RNA) where: Base-Base interactions energy: -776.938 where: short stacking energy: -309.625 Base-Backbone interact. energy: 4.672 local terms energy: -286.544097 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -76.599 Dist. restrs. and SS energy: 3.861 (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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -909.038243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.038243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.208978 (E_RNA) where: Base-Base interactions energy: -621.622 where: short stacking energy: -253.144 Base-Backbone interact. energy: 5.288 local terms energy: -297.874211 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -58.694 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1450.298278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.298278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.623819 (E_RNA) where: Base-Base interactions energy: -1010.714 where: short stacking energy: -438.818 Base-Backbone interact. energy: -0.380 local terms energy: -439.529064 where: bonds (distance) C4'-P energy: -72.506 bonds (distance) P-C4' energy: -81.387 flat angles C4'-P-C4' energy: -93.248 flat angles P-C4'-P energy: -65.941 tors. eta vs tors. theta energy: -126.448 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1419.330419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.330419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.712388 (E_RNA) where: Base-Base interactions energy: -1010.638 where: short stacking energy: -428.475 Base-Backbone interact. energy: -2.231 local terms energy: -406.843971 where: bonds (distance) C4'-P energy: -74.657 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -83.899 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -123.683 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: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1366.709360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.709360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.947667 (E_RNA) where: Base-Base interactions energy: -952.510 where: short stacking energy: -406.794 Base-Backbone interact. energy: -0.729 local terms energy: -413.708572 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -73.145 flat angles C4'-P-C4' energy: -91.084 flat angles P-C4'-P energy: -56.336 tors. eta vs tors. theta energy: -123.006 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1335.245030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.245030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.722607 (E_RNA) where: Base-Base interactions energy: -940.433 where: short stacking energy: -397.470 Base-Backbone interact. energy: -2.135 local terms energy: -393.154136 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -84.701 flat angles P-C4'-P energy: -55.905 tors. eta vs tors. theta energy: -118.688 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: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1289.903149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.903149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.007250 (E_RNA) where: Base-Base interactions energy: -922.573 where: short stacking energy: -373.606 Base-Backbone interact. energy: -0.016 local terms energy: -368.418142 where: bonds (distance) C4'-P energy: -62.151 bonds (distance) P-C4' energy: -73.824 flat angles C4'-P-C4' energy: -81.538 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -107.284 Dist. restrs. and SS energy: 1.104 (S_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: 138 Temperature: 1.150000 Total energy: -1246.323073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.323073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.895612 (E_RNA) where: Base-Base interactions energy: -882.928 where: short stacking energy: -369.631 Base-Backbone interact. energy: -0.605 local terms energy: -363.361777 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -77.529 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -113.359 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: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1217.061766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.061766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.800997 (E_RNA) where: Base-Base interactions energy: -871.900 where: short stacking energy: -352.112 Base-Backbone interact. energy: -1.675 local terms energy: -344.225492 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -97.292 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1152.109330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.109330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.766082 (E_RNA) where: Base-Base interactions energy: -821.487 where: short stacking energy: -341.066 Base-Backbone interact. energy: 0.707 local terms energy: -331.986231 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -89.285 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1056.440045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.440045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.799844 (E_RNA) where: Base-Base interactions energy: -745.106 where: short stacking energy: -304.645 Base-Backbone interact. energy: -0.293 local terms energy: -313.401025 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -64.435 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -73.353 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -907.621195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.621195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.845473 (E_RNA) where: Base-Base interactions energy: -624.818 where: short stacking energy: -254.377 Base-Backbone interact. energy: -2.306 local terms energy: -287.721073 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -73.699 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 7.224 (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: 139 Temperature: 0.900000 Total energy: -1433.745805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.745805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.998800 (E_RNA) where: Base-Base interactions energy: -994.317 where: short stacking energy: -437.779 Base-Backbone interact. energy: -1.227 local terms energy: -438.454173 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -74.731 flat angles C4'-P-C4' energy: -93.776 flat angles P-C4'-P energy: -65.212 tors. eta vs tors. theta energy: -125.628 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1397.214834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.214834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.804154 (E_RNA) where: Base-Base interactions energy: -980.089 where: short stacking energy: -409.731 Base-Backbone interact. energy: 1.178 local terms energy: -418.893041 where: bonds (distance) C4'-P energy: -79.418 bonds (distance) P-C4' energy: -75.004 flat angles C4'-P-C4' energy: -86.536 flat angles P-C4'-P energy: -60.027 tors. eta vs tors. theta energy: -117.908 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1381.949175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.949175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.557079 (E_RNA) where: Base-Base interactions energy: -973.634 where: short stacking energy: -414.145 Base-Backbone interact. energy: -2.280 local terms energy: -406.642976 where: bonds (distance) C4'-P energy: -68.989 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -83.348 flat angles P-C4'-P energy: -59.875 tors. eta vs tors. theta energy: -125.907 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: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1305.001937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.001937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.554561 (E_RNA) where: Base-Base interactions energy: -926.464 where: short stacking energy: -402.006 Base-Backbone interact. energy: -0.017 local terms energy: -379.073045 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -90.425 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -115.192 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: 139 Temperature: 1.100000 Total energy: -1244.304893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.304893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.427197 (E_RNA) where: Base-Base interactions energy: -872.771 where: short stacking energy: -363.301 Base-Backbone interact. energy: -0.530 local terms energy: -372.126303 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -85.726 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -102.700 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1272.954248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.954248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.247692 (E_RNA) where: Base-Base interactions energy: -909.031 where: short stacking energy: -367.372 Base-Backbone interact. energy: 1.429 local terms energy: -365.645776 where: bonds (distance) C4'-P energy: -63.222 bonds (distance) P-C4' energy: -67.556 flat angles C4'-P-C4' energy: -81.574 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -104.783 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1220.078704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.078704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.191960 (E_RNA) where: Base-Base interactions energy: -864.940 where: short stacking energy: -351.515 Base-Backbone interact. energy: -0.952 local terms energy: -355.299784 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -81.944 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -106.529 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1201.293121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.293121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.659920 (E_RNA) where: Base-Base interactions energy: -873.242 where: short stacking energy: -366.760 Base-Backbone interact. energy: -1.078 local terms energy: -327.339778 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -102.641 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: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1097.947387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.947387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.366176 (E_RNA) where: Base-Base interactions energy: -774.850 where: short stacking energy: -339.183 Base-Backbone interact. energy: -1.200 local terms energy: -327.316995 where: bonds (distance) C4'-P energy: -62.928 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -90.731 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -917.784801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.784801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.377107 (E_RNA) where: Base-Base interactions energy: -614.249 where: short stacking energy: -233.635 Base-Backbone interact. energy: -1.567 local terms energy: -304.560469 where: bonds (distance) C4'-P energy: -68.595 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -61.969 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: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1447.386632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.386632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.767017 (E_RNA) where: Base-Base interactions energy: -1024.884 where: short stacking energy: -468.059 Base-Backbone interact. energy: -1.866 local terms energy: -421.016801 where: bonds (distance) C4'-P energy: -81.712 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -89.716 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -132.130 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1379.659205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.659205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.919525 (E_RNA) where: Base-Base interactions energy: -975.620 where: short stacking energy: -422.506 Base-Backbone interact. energy: 0.743 local terms energy: -405.043211 where: bonds (distance) C4'-P energy: -69.655 bonds (distance) P-C4' energy: -73.137 flat angles C4'-P-C4' energy: -88.905 flat angles P-C4'-P energy: -59.594 tors. eta vs tors. theta energy: -113.752 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: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1370.525294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.525294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.991747 (E_RNA) where: Base-Base interactions energy: -995.546 where: short stacking energy: -404.592 Base-Backbone interact. energy: -0.005 local terms energy: -375.441133 where: bonds (distance) C4'-P energy: -66.007 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -110.135 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1345.765377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.765377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.304556 (E_RNA) where: Base-Base interactions energy: -936.934 where: short stacking energy: -389.359 Base-Backbone interact. energy: -3.729 local terms energy: -405.641704 where: bonds (distance) C4'-P energy: -72.812 bonds (distance) P-C4' energy: -76.752 flat angles C4'-P-C4' energy: -79.838 flat angles P-C4'-P energy: -61.400 tors. eta vs tors. theta energy: -114.840 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1278.733109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.733109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.266959 (E_RNA) where: Base-Base interactions energy: -887.563 where: short stacking energy: -373.100 Base-Backbone interact. energy: 2.009 local terms energy: -393.713438 where: bonds (distance) C4'-P energy: -72.756 bonds (distance) P-C4' energy: -79.822 flat angles C4'-P-C4' energy: -74.040 flat angles P-C4'-P energy: -46.578 tors. eta vs tors. theta energy: -120.518 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1266.134762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.134762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.019958 (E_RNA) where: Base-Base interactions energy: -894.224 where: short stacking energy: -385.639 Base-Backbone interact. energy: -1.475 local terms energy: -372.320911 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -78.981 flat angles C4'-P-C4' energy: -72.129 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -111.612 Dist. restrs. and SS energy: 1.885 (S_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: 140 Temperature: 1.200000 Total energy: -1210.221651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.221651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.790895 (E_RNA) where: Base-Base interactions energy: -833.728 where: short stacking energy: -339.732 Base-Backbone interact. energy: -2.769 local terms energy: -375.293083 where: bonds (distance) C4'-P energy: -69.820 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -86.015 flat angles P-C4'-P energy: -54.421 tors. eta vs tors. theta energy: -96.708 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1169.027000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.027000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.793754 (E_RNA) where: Base-Base interactions energy: -810.077 where: short stacking energy: -346.659 Base-Backbone interact. energy: 1.628 local terms energy: -362.344701 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -83.540 flat angles P-C4'-P energy: -51.568 tors. eta vs tors. theta energy: -103.962 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: 140 Temperature: 1.300000 Total energy: -1046.276103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.276103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.137121 (E_RNA) where: Base-Base interactions energy: -735.444 where: short stacking energy: -285.270 Base-Backbone interact. energy: -1.977 local terms energy: -317.716173 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -44.401 tors. eta vs tors. theta energy: -84.666 Dist. restrs. and SS energy: 8.861 (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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -951.084163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.084163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.945686 (E_RNA) where: Base-Base interactions energy: -656.032 where: short stacking energy: -276.959 Base-Backbone interact. energy: -2.120 local terms energy: -297.793427 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -60.041 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: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1454.178806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.178806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.521979 (E_RNA) where: Base-Base interactions energy: -1012.251 where: short stacking energy: -435.486 Base-Backbone interact. energy: -1.798 local terms energy: -440.472812 where: bonds (distance) C4'-P energy: -78.107 bonds (distance) P-C4' energy: -82.228 flat angles C4'-P-C4' energy: -89.374 flat angles P-C4'-P energy: -63.851 tors. eta vs tors. theta energy: -126.913 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1391.313380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.313380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.657294 (E_RNA) where: Base-Base interactions energy: -999.121 where: short stacking energy: -414.900 Base-Backbone interact. energy: -0.849 local terms energy: -391.687562 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -84.075 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -113.594 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1393.879203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.879203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.907346 (E_RNA) where: Base-Base interactions energy: -1012.701 where: short stacking energy: -420.977 Base-Backbone interact. energy: -1.072 local terms energy: -381.133743 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -82.284 flat angles P-C4'-P energy: -50.085 tors. eta vs tors. theta energy: -119.042 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1323.075352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.075352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.203476 (E_RNA) where: Base-Base interactions energy: -943.644 where: short stacking energy: -401.365 Base-Backbone interact. energy: -1.461 local terms energy: -379.098379 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -74.764 flat angles C4'-P-C4' energy: -81.018 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -114.689 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: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1283.963745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.963745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.639606 (E_RNA) where: Base-Base interactions energy: -905.479 where: short stacking energy: -398.299 Base-Backbone interact. energy: 0.948 local terms energy: -380.109011 where: bonds (distance) C4'-P energy: -69.679 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -76.604 flat angles P-C4'-P energy: -54.771 tors. eta vs tors. theta energy: -115.729 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: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1311.047316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.047316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.511100 (E_RNA) where: Base-Base interactions energy: -919.672 where: short stacking energy: -392.771 Base-Backbone interact. energy: -0.406 local terms energy: -391.433447 where: bonds (distance) C4'-P energy: -60.787 bonds (distance) P-C4' energy: -74.417 flat angles C4'-P-C4' energy: -85.104 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -120.854 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1244.608651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.608651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.632469 (E_RNA) where: Base-Base interactions energy: -893.647 where: short stacking energy: -373.741 Base-Backbone interact. energy: 1.816 local terms energy: -353.801227 where: bonds (distance) C4'-P energy: -59.754 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -48.070 tors. eta vs tors. theta energy: -109.579 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1196.512163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.512163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.226918 (E_RNA) where: Base-Base interactions energy: -860.427 where: short stacking energy: -360.678 Base-Backbone interact. energy: -1.184 local terms energy: -335.615348 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -75.053 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -103.607 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: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1097.308057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.308057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.144536 (E_RNA) where: Base-Base interactions energy: -771.214 where: short stacking energy: -318.112 Base-Backbone interact. energy: -1.792 local terms energy: -328.138847 where: bonds (distance) C4'-P energy: -71.195 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -88.197 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -922.154861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.154861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.427085 (E_RNA) where: Base-Base interactions energy: -615.390 where: short stacking energy: -261.169 Base-Backbone interact. energy: 1.886 local terms energy: -310.922530 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -73.540 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -65.924 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: 142 Temperature: 0.900000 Total energy: -1457.790271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.790271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.615619 (E_RNA) where: Base-Base interactions energy: -1025.553 where: short stacking energy: -431.513 Base-Backbone interact. energy: -1.966 local terms energy: -431.096691 where: bonds (distance) C4'-P energy: -75.820 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -94.832 flat angles P-C4'-P energy: -61.290 tors. eta vs tors. theta energy: -126.448 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: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1399.331657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.331657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.602051 (E_RNA) where: Base-Base interactions energy: -982.512 where: short stacking energy: -424.484 Base-Backbone interact. energy: -2.310 local terms energy: -415.779859 where: bonds (distance) C4'-P energy: -72.016 bonds (distance) P-C4' energy: -85.347 flat angles C4'-P-C4' energy: -88.379 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -118.047 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1395.522452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.522452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.316657 (E_RNA) where: Base-Base interactions energy: -997.019 where: short stacking energy: -423.327 Base-Backbone interact. energy: 0.083 local terms energy: -399.380500 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -73.233 flat angles C4'-P-C4' energy: -88.501 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -120.078 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1341.358454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.358454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.332459 (E_RNA) where: Base-Base interactions energy: -940.707 where: short stacking energy: -390.162 Base-Backbone interact. energy: -1.349 local terms energy: -400.276889 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -82.174 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -115.929 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1342.171663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.171663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.366243 (E_RNA) where: Base-Base interactions energy: -947.119 where: short stacking energy: -413.437 Base-Backbone interact. energy: -1.060 local terms energy: -395.187577 where: bonds (distance) C4'-P energy: -68.025 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -82.894 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -126.021 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1244.781174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.781174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.489108 (E_RNA) where: Base-Base interactions energy: -865.601 where: short stacking energy: -367.916 Base-Backbone interact. energy: -2.264 local terms energy: -377.624169 where: bonds (distance) C4'-P energy: -72.037 bonds (distance) P-C4' energy: -68.352 flat angles C4'-P-C4' energy: -78.760 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -111.253 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: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1209.819517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.819517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.519042 (E_RNA) where: Base-Base interactions energy: -853.172 where: short stacking energy: -347.723 Base-Backbone interact. energy: -0.942 local terms energy: -356.404857 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -75.520 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -99.266 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1206.219778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.219778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.894419 (E_RNA) where: Base-Base interactions energy: -847.209 where: short stacking energy: -372.955 Base-Backbone interact. energy: -2.966 local terms energy: -357.719080 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -110.742 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: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1058.806101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.806101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.983488 (E_RNA) where: Base-Base interactions energy: -746.037 where: short stacking energy: -306.925 Base-Backbone interact. energy: -1.327 local terms energy: -313.619554 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -946.571806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.571806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.491115 (E_RNA) where: Base-Base interactions energy: -675.903 where: short stacking energy: -275.306 Base-Backbone interact. energy: 3.018 local terms energy: -279.606300 where: bonds (distance) C4'-P energy: -59.049 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. 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: -1438.260731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.260731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.727346 (E_RNA) where: Base-Base interactions energy: -1009.948 where: short stacking energy: -431.924 Base-Backbone interact. energy: -1.496 local terms energy: -427.283432 where: bonds (distance) C4'-P energy: -76.007 bonds (distance) P-C4' energy: -81.182 flat angles C4'-P-C4' energy: -93.580 flat angles P-C4'-P energy: -56.390 tors. eta vs tors. theta energy: -120.124 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1425.678805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.678805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.850991 (E_RNA) where: Base-Base interactions energy: -1004.980 where: short stacking energy: -432.159 Base-Backbone interact. energy: -0.049 local terms energy: -420.822084 where: bonds (distance) C4'-P energy: -81.361 bonds (distance) P-C4' energy: -75.472 flat angles C4'-P-C4' energy: -85.041 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -122.288 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: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1407.986964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.986964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.877158 (E_RNA) where: Base-Base interactions energy: -1004.215 where: short stacking energy: -428.057 Base-Backbone interact. energy: -0.088 local terms energy: -404.574426 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -70.166 flat angles C4'-P-C4' energy: -87.322 flat angles P-C4'-P energy: -61.061 tors. eta vs tors. theta energy: -120.435 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: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1344.426799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.426799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.890798 (E_RNA) where: Base-Base interactions energy: -957.443 where: short stacking energy: -408.835 Base-Backbone interact. energy: 1.277 local terms energy: -388.724358 where: bonds (distance) C4'-P energy: -65.814 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -88.365 flat angles P-C4'-P energy: -58.589 tors. eta vs tors. theta energy: -116.940 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: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1354.236320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.236320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.458986 (E_RNA) where: Base-Base interactions energy: -968.793 where: short stacking energy: -420.575 Base-Backbone interact. energy: 0.343 local terms energy: -387.008926 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -83.122 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -118.887 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: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1249.173987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.173987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.772643 (E_RNA) where: Base-Base interactions energy: -890.404 where: short stacking energy: -372.008 Base-Backbone interact. energy: 0.169 local terms energy: -359.538041 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -72.500 flat angles C4'-P-C4' energy: -82.200 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -97.736 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1218.637021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.637021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.439935 (E_RNA) where: Base-Base interactions energy: -865.578 where: short stacking energy: -342.254 Base-Backbone interact. energy: -0.703 local terms energy: -353.158933 where: bonds (distance) C4'-P energy: -66.677 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -96.436 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1223.906291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.906291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.640072 (E_RNA) where: Base-Base interactions energy: -860.753 where: short stacking energy: -365.794 Base-Backbone interact. energy: 1.902 local terms energy: -365.789116 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -84.739 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -101.715 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: 143 Temperature: 1.300000 Total energy: -1023.891870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.891870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.752763 (E_RNA) where: Base-Base interactions energy: -705.144 where: short stacking energy: -289.756 Base-Backbone interact. energy: -0.414 local terms energy: -323.194962 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -68.955 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -75.923 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: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -944.590392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.590392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.326598 (E_RNA) where: Base-Base interactions energy: -680.432 where: short stacking energy: -277.599 Base-Backbone interact. energy: -0.277 local terms energy: -273.617679 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. 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: -1427.168375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.168375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.709149 (E_RNA) where: Base-Base interactions energy: -1017.426 where: short stacking energy: -425.677 Base-Backbone interact. energy: -1.666 local terms energy: -408.616755 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -77.174 flat angles C4'-P-C4' energy: -86.008 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -123.418 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1401.512417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.512417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.816986 (E_RNA) where: Base-Base interactions energy: -989.933 where: short stacking energy: -424.969 Base-Backbone interact. energy: -1.009 local terms energy: -411.874703 where: bonds (distance) C4'-P energy: -84.594 bonds (distance) P-C4' energy: -77.881 flat angles C4'-P-C4' energy: -82.726 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -123.437 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: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1379.087794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.087794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.588867 (E_RNA) where: Base-Base interactions energy: -997.309 where: short stacking energy: -412.431 Base-Backbone interact. energy: 0.312 local terms energy: -382.591627 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -72.562 flat angles C4'-P-C4' energy: -85.264 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -122.484 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1353.359848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.359848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.727651 (E_RNA) where: Base-Base interactions energy: -938.948 where: short stacking energy: -408.223 Base-Backbone interact. energy: -0.479 local terms energy: -414.301003 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -80.069 flat angles C4'-P-C4' energy: -77.855 flat angles P-C4'-P energy: -65.282 tors. eta vs tors. theta energy: -125.142 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1340.287340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.287340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.044400 (E_RNA) where: Base-Base interactions energy: -960.431 where: short stacking energy: -413.044 Base-Backbone interact. energy: 1.176 local terms energy: -381.789806 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -125.190 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: 144 Temperature: 1.150000 Total energy: -1276.139908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.139908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.763297 (E_RNA) where: Base-Base interactions energy: -897.274 where: short stacking energy: -368.263 Base-Backbone interact. energy: -2.426 local terms energy: -377.063079 where: bonds (distance) C4'-P energy: -68.161 bonds (distance) P-C4' energy: -68.809 flat angles C4'-P-C4' energy: -85.417 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -110.430 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1248.204735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.204735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.514468 (E_RNA) where: Base-Base interactions energy: -888.871 where: short stacking energy: -364.397 Base-Backbone interact. energy: -1.182 local terms energy: -358.462093 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -73.044 flat angles P-C4'-P energy: -54.030 tors. eta vs tors. theta energy: -106.077 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1154.325994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.325994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.412118 (E_RNA) where: Base-Base interactions energy: -809.425 where: short stacking energy: -343.083 Base-Backbone interact. energy: -1.448 local terms energy: -344.539118 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -68.050 flat angles C4'-P-C4' energy: -72.511 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -90.668 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: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1032.334824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.334824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.687556 (E_RNA) where: Base-Base interactions energy: -745.575 where: short stacking energy: -297.445 Base-Backbone interact. energy: -1.998 local terms energy: -288.113990 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -65.818 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -74.553 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -915.714559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.714559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.194488 (E_RNA) where: Base-Base interactions energy: -625.163 where: short stacking energy: -251.519 Base-Backbone interact. energy: -0.732 local terms energy: -293.299095 where: bonds (distance) C4'-P energy: -69.497 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -66.926 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -55.829 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: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1432.111266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.111266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.472692 (E_RNA) where: Base-Base interactions energy: -1016.150 where: short stacking energy: -432.537 Base-Backbone interact. energy: -0.876 local terms energy: -415.446638 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -74.494 flat angles C4'-P-C4' energy: -89.225 flat angles P-C4'-P energy: -57.047 tors. eta vs tors. theta energy: -124.154 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1426.923067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.923067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.497002 (E_RNA) where: Base-Base interactions energy: -1003.809 where: short stacking energy: -430.063 Base-Backbone interact. energy: -1.291 local terms energy: -422.397296 where: bonds (distance) C4'-P energy: -79.385 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -90.336 flat angles P-C4'-P energy: -60.377 tors. eta vs tors. theta energy: -126.742 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: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1396.878932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.878932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.657375 (E_RNA) where: Base-Base interactions energy: -1005.017 where: short stacking energy: -431.913 Base-Backbone interact. energy: -2.026 local terms energy: -390.614265 where: bonds (distance) C4'-P energy: -62.127 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -78.397 flat angles P-C4'-P energy: -61.363 tors. eta vs tors. theta energy: -118.563 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1347.050687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.050687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.002468 (E_RNA) where: Base-Base interactions energy: -942.678 where: short stacking energy: -415.310 Base-Backbone interact. energy: -2.200 local terms energy: -403.124328 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -74.885 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -57.907 tors. eta vs tors. theta energy: -120.196 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1327.444456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.444456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.661588 (E_RNA) where: Base-Base interactions energy: -927.486 where: short stacking energy: -395.598 Base-Backbone interact. energy: -2.106 local terms energy: -399.069455 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -80.994 flat angles C4'-P-C4' energy: -83.717 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -121.574 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1231.417378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.417378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.153781 (E_RNA) where: Base-Base interactions energy: -864.003 where: short stacking energy: -356.541 Base-Backbone interact. energy: -2.220 local terms energy: -365.931313 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -77.726 flat angles P-C4'-P energy: -58.118 tors. eta vs tors. theta energy: -100.285 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: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1240.986150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.986150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.499451 (E_RNA) where: Base-Base interactions energy: -885.062 where: short stacking energy: -382.662 Base-Backbone interact. energy: -1.852 local terms energy: -354.585637 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -79.997 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -107.876 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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1174.571179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.571179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.024939 (E_RNA) where: Base-Base interactions energy: -851.335 where: short stacking energy: -351.114 Base-Backbone interact. energy: 0.184 local terms energy: -324.874001 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -96.530 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: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1068.739817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.739817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.559802 (E_RNA) where: Base-Base interactions energy: -781.299 where: short stacking energy: -308.206 Base-Backbone interact. energy: -2.250 local terms energy: -287.011330 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -80.656 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -932.606636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.606636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.427754 (E_RNA) where: Base-Base interactions energy: -665.488 where: short stacking energy: -277.011 Base-Backbone interact. energy: 1.073 local terms energy: -270.013271 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. 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: -1436.675733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.675733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.410720 (E_RNA) where: Base-Base interactions energy: -994.631 where: short stacking energy: -437.360 Base-Backbone interact. energy: 2.057 local terms energy: -444.836739 where: bonds (distance) C4'-P energy: -84.525 bonds (distance) P-C4' energy: -79.648 flat angles C4'-P-C4' energy: -91.554 flat angles P-C4'-P energy: -61.695 tors. eta vs tors. theta energy: -127.414 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1431.036734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.036734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.339313 (E_RNA) where: Base-Base interactions energy: -1006.882 where: short stacking energy: -438.150 Base-Backbone interact. energy: -1.092 local terms energy: -423.364877 where: bonds (distance) C4'-P energy: -70.633 bonds (distance) P-C4' energy: -83.703 flat angles C4'-P-C4' energy: -90.806 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -134.326 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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1384.800928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.800928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.420735 (E_RNA) where: Base-Base interactions energy: -977.558 where: short stacking energy: -420.532 Base-Backbone interact. energy: 4.361 local terms energy: -412.223397 where: bonds (distance) C4'-P energy: -71.850 bonds (distance) P-C4' energy: -69.071 flat angles C4'-P-C4' energy: -85.925 flat angles P-C4'-P energy: -63.192 tors. eta vs tors. theta energy: -122.186 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1340.734254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.734254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.495082 (E_RNA) where: Base-Base interactions energy: -952.601 where: short stacking energy: -383.482 Base-Backbone interact. energy: -0.145 local terms energy: -388.748793 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -80.106 flat angles C4'-P-C4' energy: -87.267 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -103.832 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: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1312.671526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.671526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.303076 (E_RNA) where: Base-Base interactions energy: -938.851 where: short stacking energy: -402.973 Base-Backbone interact. energy: -0.691 local terms energy: -373.761088 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -84.420 flat angles P-C4'-P energy: -55.152 tors. eta vs tors. theta energy: -113.160 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1256.126353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.126353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.988280 (E_RNA) where: Base-Base interactions energy: -882.837 where: short stacking energy: -374.470 Base-Backbone interact. energy: -1.645 local terms energy: -372.506286 where: bonds (distance) C4'-P energy: -80.185 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -72.876 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -103.500 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1235.060215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.060215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.852543 (E_RNA) where: Base-Base interactions energy: -868.817 where: short stacking energy: -355.271 Base-Backbone interact. energy: -1.350 local terms energy: -365.685233 where: bonds (distance) C4'-P energy: -56.597 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -109.105 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1148.623902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.623902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.758988 (E_RNA) where: Base-Base interactions energy: -828.050 where: short stacking energy: -342.615 Base-Backbone interact. energy: -2.699 local terms energy: -319.010268 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -100.819 Dist. restrs. and SS energy: 1.135 (S_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: 146 Temperature: 1.300000 Total energy: -1081.000748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.000748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.078137 (E_RNA) where: Base-Base interactions energy: -753.210 where: short stacking energy: -309.787 Base-Backbone interact. energy: -1.408 local terms energy: -330.460481 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -66.912 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -77.612 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -976.042149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.042149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.624379 (E_RNA) where: Base-Base interactions energy: -689.518 where: short stacking energy: -268.406 Base-Backbone interact. energy: -3.045 local terms energy: -287.061475 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. 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: -1436.051699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.051699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.607186 (E_RNA) where: Base-Base interactions energy: -1004.155 where: short stacking energy: -437.754 Base-Backbone interact. energy: -0.954 local terms energy: -431.498027 where: bonds (distance) C4'-P energy: -76.637 bonds (distance) P-C4' energy: -81.504 flat angles C4'-P-C4' energy: -83.002 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -130.058 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1432.045214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.045214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.423877 (E_RNA) where: Base-Base interactions energy: -989.053 where: short stacking energy: -444.645 Base-Backbone interact. energy: -1.739 local terms energy: -441.631630 where: bonds (distance) C4'-P energy: -77.793 bonds (distance) P-C4' energy: -80.445 flat angles C4'-P-C4' energy: -86.799 flat angles P-C4'-P energy: -63.787 tors. eta vs tors. theta energy: -132.808 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1383.927851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.927851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.594090 (E_RNA) where: Base-Base interactions energy: -976.509 where: short stacking energy: -409.399 Base-Backbone interact. energy: -1.099 local terms energy: -406.986030 where: bonds (distance) C4'-P energy: -69.046 bonds (distance) P-C4' energy: -81.369 flat angles C4'-P-C4' energy: -83.848 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -120.977 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1334.160291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.160291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.368940 (E_RNA) where: Base-Base interactions energy: -940.748 where: short stacking energy: -414.995 Base-Backbone interact. energy: -2.572 local terms energy: -392.048709 where: bonds (distance) C4'-P energy: -64.607 bonds (distance) P-C4' energy: -68.838 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -59.030 tors. eta vs tors. theta energy: -118.801 Dist. restrs. and SS energy: 1.209 (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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1310.934791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.934791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.358843 (E_RNA) where: Base-Base interactions energy: -937.061 where: short stacking energy: -391.324 Base-Backbone interact. energy: -2.002 local terms energy: -372.295815 where: bonds (distance) C4'-P energy: -62.964 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -77.457 flat angles P-C4'-P energy: -56.335 tors. eta vs tors. theta energy: -109.860 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: 147 Temperature: 1.150000 Total energy: -1232.285419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.285419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.868766 (E_RNA) where: Base-Base interactions energy: -881.018 where: short stacking energy: -365.571 Base-Backbone interact. energy: 0.535 local terms energy: -352.385551 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -71.726 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -105.431 Dist. restrs. and SS energy: 0.583 (S_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: 147 Temperature: 1.200000 Total energy: -1232.088730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.088730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.878145 (E_RNA) where: Base-Base interactions energy: -876.768 where: short stacking energy: -372.390 Base-Backbone interact. energy: 0.492 local terms energy: -356.602571 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -68.850 flat angles C4'-P-C4' energy: -75.457 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -109.511 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1162.603052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.603052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.096285 (E_RNA) where: Base-Base interactions energy: -825.883 where: short stacking energy: -331.144 Base-Backbone interact. energy: -0.773 local terms energy: -336.440199 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -50.727 tors. eta vs tors. theta energy: -87.468 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: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1067.586371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.586371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.912866 (E_RNA) where: Base-Base interactions energy: -771.487 where: short stacking energy: -322.358 Base-Backbone interact. energy: 3.183 local terms energy: -303.608915 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -82.336 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: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -991.225072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.225072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.018283 (E_RNA) where: Base-Base interactions energy: -709.114 where: short stacking energy: -279.855 Base-Backbone interact. energy: -1.902 local terms energy: -284.002423 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -49.382 tors. eta vs tors. theta energy: -59.776 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1447.664873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.664873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.925005 (E_RNA) where: Base-Base interactions energy: -1021.079 where: short stacking energy: -443.956 Base-Backbone interact. energy: -1.955 local terms energy: -424.891214 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -72.809 flat angles C4'-P-C4' energy: -90.804 flat angles P-C4'-P energy: -60.163 tors. eta vs tors. theta energy: -131.852 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: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1389.419204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.419204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.963122 (E_RNA) where: Base-Base interactions energy: -987.016 where: short stacking energy: -428.219 Base-Backbone interact. energy: -1.584 local terms energy: -401.363368 where: bonds (distance) C4'-P energy: -70.107 bonds (distance) P-C4' energy: -69.009 flat angles C4'-P-C4' energy: -90.532 flat angles P-C4'-P energy: -50.413 tors. eta vs tors. theta energy: -121.302 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1350.414665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.414665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.013997 (E_RNA) where: Base-Base interactions energy: -966.094 where: short stacking energy: -406.932 Base-Backbone interact. energy: 0.708 local terms energy: -385.627906 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -80.981 flat angles C4'-P-C4' energy: -78.885 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -123.374 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: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1365.673762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.673762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.455164 (E_RNA) where: Base-Base interactions energy: -972.067 where: short stacking energy: -402.488 Base-Backbone interact. energy: -0.838 local terms energy: -393.550493 where: bonds (distance) C4'-P energy: -70.319 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -82.071 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -119.738 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: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1299.830263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.830263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.352040 (E_RNA) where: Base-Base interactions energy: -938.738 where: short stacking energy: -391.435 Base-Backbone interact. energy: -1.657 local terms energy: -359.956853 where: bonds (distance) C4'-P energy: -68.199 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -71.437 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -115.194 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1218.750590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.750590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.314591 (E_RNA) where: Base-Base interactions energy: -868.373 where: short stacking energy: -361.750 Base-Backbone interact. energy: -1.594 local terms energy: -349.347807 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -100.418 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1222.611169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.611169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.635219 (E_RNA) where: Base-Base interactions energy: -864.874 where: short stacking energy: -371.108 Base-Backbone interact. energy: -1.181 local terms energy: -357.580102 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -77.544 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -103.526 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1183.744128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.744128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.861443 (E_RNA) where: Base-Base interactions energy: -838.040 where: short stacking energy: -346.459 Base-Backbone interact. energy: -1.751 local terms energy: -346.071336 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -69.760 flat angles C4'-P-C4' energy: -71.203 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -100.552 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1003.020484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.020484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.640036 (E_RNA) where: Base-Base interactions energy: -695.635 where: short stacking energy: -288.553 Base-Backbone interact. energy: -0.751 local terms energy: -311.253958 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -68.977 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -77.130 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -992.933430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.933430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.265248 (E_RNA) where: Base-Base interactions energy: -706.085 where: short stacking energy: -293.070 Base-Backbone interact. energy: 4.413 local terms energy: -294.592505 where: bonds (distance) C4'-P energy: -63.206 bonds (distance) P-C4' energy: -68.459 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: 3.332 (S_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: 149 Temperature: 0.900000 Total energy: -1431.076987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.076987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.587416 (E_RNA) where: Base-Base interactions energy: -996.935 where: short stacking energy: -433.884 Base-Backbone interact. energy: -2.177 local terms energy: -432.475892 where: bonds (distance) C4'-P energy: -73.766 bonds (distance) P-C4' energy: -80.005 flat angles C4'-P-C4' energy: -92.662 flat angles P-C4'-P energy: -59.690 tors. eta vs tors. theta energy: -126.352 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1363.303138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.303138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.098065 (E_RNA) where: Base-Base interactions energy: -959.545 where: short stacking energy: -410.832 Base-Backbone interact. energy: 2.087 local terms energy: -406.639687 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -80.599 flat angles C4'-P-C4' energy: -96.108 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -116.444 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: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1363.959319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.959319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.179274 (E_RNA) where: Base-Base interactions energy: -965.918 where: short stacking energy: -409.666 Base-Backbone interact. energy: -1.313 local terms energy: -396.947955 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -72.749 flat angles C4'-P-C4' energy: -93.231 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -117.607 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: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1353.323210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.323210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.367203 (E_RNA) where: Base-Base interactions energy: -940.256 where: short stacking energy: -411.711 Base-Backbone interact. energy: -1.995 local terms energy: -412.115784 where: bonds (distance) C4'-P energy: -63.069 bonds (distance) P-C4' energy: -78.951 flat angles C4'-P-C4' energy: -80.621 flat angles P-C4'-P energy: -56.080 tors. eta vs tors. theta energy: -133.395 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1327.809244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.809244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.566407 (E_RNA) where: Base-Base interactions energy: -947.102 where: short stacking energy: -414.104 Base-Backbone interact. energy: -0.631 local terms energy: -381.833695 where: bonds (distance) C4'-P energy: -71.917 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -74.852 flat angles P-C4'-P energy: -58.803 tors. eta vs tors. theta energy: -116.006 Dist. restrs. and SS energy: 1.757 (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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1196.536262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.536262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.426944 (E_RNA) where: Base-Base interactions energy: -854.506 where: short stacking energy: -347.652 Base-Backbone interact. energy: -0.861 local terms energy: -342.060008 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -78.019 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -93.261 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1239.307891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.307891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.195149 (E_RNA) where: Base-Base interactions energy: -878.022 where: short stacking energy: -376.927 Base-Backbone interact. energy: 0.734 local terms energy: -362.907178 where: bonds (distance) C4'-P energy: -65.571 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -86.563 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -97.178 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: 149 Temperature: 1.250000 Total energy: -1148.335581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.335581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.091176 (E_RNA) where: Base-Base interactions energy: -813.198 where: short stacking energy: -331.422 Base-Backbone interact. energy: 2.602 local terms energy: -338.494469 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -71.406 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -96.433 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1041.529271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.529271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.924770 (E_RNA) where: Base-Base interactions energy: -720.265 where: short stacking energy: -300.123 Base-Backbone interact. energy: 0.171 local terms energy: -323.830395 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -65.585 flat angles C4'-P-C4' energy: -71.134 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -80.501 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -967.440366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.440366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.251470 (E_RNA) where: Base-Base interactions energy: -670.384 where: short stacking energy: -277.487 Base-Backbone interact. energy: -0.685 local terms energy: -299.181922 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: 2.811 (S_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: 150 Temperature: 0.900000 Total energy: -1428.586547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.586547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.211057 (E_RNA) where: Base-Base interactions energy: -992.596 where: short stacking energy: -435.053 Base-Backbone interact. energy: -0.920 local terms energy: -435.694652 where: bonds (distance) C4'-P energy: -74.105 bonds (distance) P-C4' energy: -85.951 flat angles C4'-P-C4' energy: -91.310 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -131.981 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1412.466179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.466179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.645816 (E_RNA) where: Base-Base interactions energy: -996.774 where: short stacking energy: -410.496 Base-Backbone interact. energy: -1.653 local terms energy: -414.219262 where: bonds (distance) C4'-P energy: -72.092 bonds (distance) P-C4' energy: -74.827 flat angles C4'-P-C4' energy: -86.673 flat angles P-C4'-P energy: -62.046 tors. eta vs tors. theta energy: -118.582 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: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1373.708580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.708580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.033255 (E_RNA) where: Base-Base interactions energy: -970.823 where: short stacking energy: -421.757 Base-Backbone interact. energy: -0.325 local terms energy: -402.885267 where: bonds (distance) C4'-P energy: -67.040 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -85.772 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -128.791 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: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1320.404072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.404072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.188703 (E_RNA) where: Base-Base interactions energy: -928.326 where: short stacking energy: -395.621 Base-Backbone interact. energy: -2.886 local terms energy: -389.976750 where: bonds (distance) C4'-P energy: -80.888 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -58.235 tors. eta vs tors. theta energy: -115.642 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1322.002979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.002979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.342278 (E_RNA) where: Base-Base interactions energy: -953.993 where: short stacking energy: -394.528 Base-Backbone interact. energy: 2.102 local terms energy: -370.451069 where: bonds (distance) C4'-P energy: -71.996 bonds (distance) P-C4' energy: -63.369 flat angles C4'-P-C4' energy: -79.422 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -107.312 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1190.988538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.988538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.677590 (E_RNA) where: Base-Base interactions energy: -856.522 where: short stacking energy: -352.044 Base-Backbone interact. energy: -0.299 local terms energy: -337.856726 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -76.000 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -99.429 Dist. restrs. and SS energy: 3.689 (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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1235.155185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.155185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.268479 (E_RNA) where: Base-Base interactions energy: -878.853 where: short stacking energy: -362.727 Base-Backbone interact. energy: -0.543 local terms energy: -356.873397 where: bonds (distance) C4'-P energy: -71.514 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -75.049 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -98.741 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1184.985760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.985760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.185421 (E_RNA) where: Base-Base interactions energy: -832.674 where: short stacking energy: -350.003 Base-Backbone interact. energy: -1.842 local terms energy: -351.669742 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -79.178 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -103.290 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1039.028151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.028151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.678929 (E_RNA) where: Base-Base interactions energy: -737.289 where: short stacking energy: -294.528 Base-Backbone interact. energy: 1.009 local terms energy: -304.399509 where: bonds (distance) C4'-P energy: -70.064 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. 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: -998.046911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.046911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.513504 (E_RNA) where: Base-Base interactions energy: -710.904 where: short stacking energy: -291.482 Base-Backbone interact. energy: -2.289 local terms energy: -287.320505 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -64.261 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -71.572 Dist. restrs. and SS energy: 2.467 (S_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: 151 Temperature: 0.900000 Total energy: -1438.016536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.016536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.369713 (E_RNA) where: Base-Base interactions energy: -1001.810 where: short stacking energy: -440.423 Base-Backbone interact. energy: -1.906 local terms energy: -434.653685 where: bonds (distance) C4'-P energy: -72.081 bonds (distance) P-C4' energy: -72.566 flat angles C4'-P-C4' energy: -98.416 flat angles P-C4'-P energy: -61.673 tors. eta vs tors. theta energy: -129.918 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: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1409.814434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.814434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.424731 (E_RNA) where: Base-Base interactions energy: -1012.112 where: short stacking energy: -416.146 Base-Backbone interact. energy: -0.173 local terms energy: -398.139463 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -83.862 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -120.661 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1406.990316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.990316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.761857 (E_RNA) where: Base-Base interactions energy: -987.857 where: short stacking energy: -422.086 Base-Backbone interact. energy: -2.819 local terms energy: -417.086593 where: bonds (distance) C4'-P energy: -67.523 bonds (distance) P-C4' energy: -69.974 flat angles C4'-P-C4' energy: -91.164 flat angles P-C4'-P energy: -60.562 tors. eta vs tors. theta energy: -127.864 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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1314.550473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.550473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.100841 (E_RNA) where: Base-Base interactions energy: -910.926 where: short stacking energy: -396.692 Base-Backbone interact. energy: -1.015 local terms energy: -403.160569 where: bonds (distance) C4'-P energy: -74.445 bonds (distance) P-C4' energy: -68.311 flat angles C4'-P-C4' energy: -85.346 flat angles P-C4'-P energy: -60.567 tors. eta vs tors. theta energy: -114.492 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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1295.567918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.567918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.997657 (E_RNA) where: Base-Base interactions energy: -936.261 where: short stacking energy: -377.350 Base-Backbone interact. energy: 0.273 local terms energy: -360.009408 where: bonds (distance) C4'-P energy: -62.068 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -77.556 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -102.122 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: 151 Temperature: 1.150000 Total energy: -1248.117342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.117342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.878562 (E_RNA) where: Base-Base interactions energy: -888.375 where: short stacking energy: -370.073 Base-Backbone interact. energy: 0.821 local terms energy: -361.324991 where: bonds (distance) C4'-P energy: -65.026 bonds (distance) P-C4' energy: -64.354 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -55.756 tors. eta vs tors. theta energy: -103.628 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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1148.939568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.939568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.850335 (E_RNA) where: Base-Base interactions energy: -827.701 where: short stacking energy: -347.465 Base-Backbone interact. energy: 0.101 local terms energy: -324.249911 where: bonds (distance) C4'-P energy: -61.639 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -91.900 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1200.177808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.177808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.819254 (E_RNA) where: Base-Base interactions energy: -842.828 where: short stacking energy: -349.196 Base-Backbone interact. energy: -0.806 local terms energy: -357.184698 where: bonds (distance) C4'-P energy: -70.170 bonds (distance) P-C4' energy: -72.864 flat angles C4'-P-C4' energy: -75.804 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -101.671 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -967.953905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.953905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.962442 (E_RNA) where: Base-Base interactions energy: -683.901 where: short stacking energy: -299.486 Base-Backbone interact. energy: 3.053 local terms energy: -293.114926 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -63.621 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 6.009 (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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -940.361112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.361112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.315355 (E_RNA) where: Base-Base interactions energy: -664.639 where: short stacking energy: -269.073 Base-Backbone interact. energy: -0.101 local terms energy: -278.575760 where: bonds (distance) C4'-P energy: -66.037 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -79.441 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 2.954 (S_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: 152 Temperature: 0.900000 Total energy: -1453.060215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.060215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.291588 (E_RNA) where: Base-Base interactions energy: -1025.085 where: short stacking energy: -445.507 Base-Backbone interact. energy: 0.851 local terms energy: -429.057966 where: bonds (distance) C4'-P energy: -74.177 bonds (distance) P-C4' energy: -75.910 flat angles C4'-P-C4' energy: -90.157 flat angles P-C4'-P energy: -58.781 tors. eta vs tors. theta energy: -130.033 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1412.776903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.776903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.257179 (E_RNA) where: Base-Base interactions energy: -989.437 where: short stacking energy: -419.902 Base-Backbone interact. energy: -2.799 local terms energy: -421.020946 where: bonds (distance) C4'-P energy: -79.516 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -85.940 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -121.583 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1396.470052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.470052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.794428 (E_RNA) where: Base-Base interactions energy: -962.948 where: short stacking energy: -425.651 Base-Backbone interact. energy: 0.303 local terms energy: -434.149459 where: bonds (distance) C4'-P energy: -74.404 bonds (distance) P-C4' energy: -83.997 flat angles C4'-P-C4' energy: -92.236 flat angles P-C4'-P energy: -56.217 tors. eta vs tors. theta energy: -127.296 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1315.669567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.669567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.954988 (E_RNA) where: Base-Base interactions energy: -907.902 where: short stacking energy: -396.775 Base-Backbone interact. energy: 0.090 local terms energy: -408.143323 where: bonds (distance) C4'-P energy: -72.059 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -95.933 flat angles P-C4'-P energy: -56.623 tors. eta vs tors. theta energy: -120.737 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1293.353738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.353738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.362102 (E_RNA) where: Base-Base interactions energy: -911.321 where: short stacking energy: -363.991 Base-Backbone interact. energy: -2.196 local terms energy: -380.845325 where: bonds (distance) C4'-P energy: -59.270 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -84.008 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -107.060 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1245.406372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.406372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.354519 (E_RNA) where: Base-Base interactions energy: -897.579 where: short stacking energy: -380.424 Base-Backbone interact. energy: -2.009 local terms energy: -346.766435 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -83.868 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -111.492 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: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1182.765393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.765393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.731385 (E_RNA) where: Base-Base interactions energy: -824.871 where: short stacking energy: -340.476 Base-Backbone interact. energy: -2.280 local terms energy: -356.580205 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -105.216 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1171.583900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.583900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.868324 (E_RNA) where: Base-Base interactions energy: -818.597 where: short stacking energy: -366.039 Base-Backbone interact. energy: -0.331 local terms energy: -353.940913 where: bonds (distance) C4'-P energy: -75.085 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -80.905 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -103.619 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: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1039.483753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.483753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.967103 (E_RNA) where: Base-Base interactions energy: -749.578 where: short stacking energy: -311.282 Base-Backbone interact. energy: -1.241 local terms energy: -293.148064 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -65.744 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -77.813 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. 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: -934.893556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.893556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.705414 (E_RNA) where: Base-Base interactions energy: -658.176 where: short stacking energy: -275.501 Base-Backbone interact. energy: -0.529 local terms energy: -281.000401 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -61.173 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: 4.812 (S_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: 153 Temperature: 0.900000 Total energy: -1446.222629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.222629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.377488 (E_RNA) where: Base-Base interactions energy: -1013.196 where: short stacking energy: -429.766 Base-Backbone interact. energy: -1.124 local terms energy: -433.058150 where: bonds (distance) C4'-P energy: -75.027 bonds (distance) P-C4' energy: -80.085 flat angles C4'-P-C4' energy: -87.150 flat angles P-C4'-P energy: -64.572 tors. eta vs tors. theta energy: -126.223 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1400.841417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.841417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.145652 (E_RNA) where: Base-Base interactions energy: -1002.111 where: short stacking energy: -424.271 Base-Backbone interact. energy: 3.972 local terms energy: -403.006693 where: bonds (distance) C4'-P energy: -71.637 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -88.126 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -122.674 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1393.906921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.906921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.517554 (E_RNA) where: Base-Base interactions energy: -985.280 where: short stacking energy: -417.324 Base-Backbone interact. energy: -0.080 local terms energy: -409.156678 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -57.646 tors. eta vs tors. theta energy: -125.759 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: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1345.942823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.942823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.230090 (E_RNA) where: Base-Base interactions energy: -966.277 where: short stacking energy: -390.213 Base-Backbone interact. energy: -0.035 local terms energy: -379.918043 where: bonds (distance) C4'-P energy: -70.904 bonds (distance) P-C4' energy: -72.417 flat angles C4'-P-C4' energy: -75.322 flat angles P-C4'-P energy: -53.243 tors. eta vs tors. theta energy: -108.032 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1282.132045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.132045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.100311 (E_RNA) where: Base-Base interactions energy: -888.090 where: short stacking energy: -381.641 Base-Backbone interact. energy: -0.357 local terms energy: -394.653474 where: bonds (distance) C4'-P energy: -74.239 bonds (distance) P-C4' energy: -68.006 flat angles C4'-P-C4' energy: -86.758 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -112.915 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1199.265487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.265487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.539621 (E_RNA) where: Base-Base interactions energy: -865.312 where: short stacking energy: -354.162 Base-Backbone interact. energy: -0.228 local terms energy: -333.999415 where: bonds (distance) C4'-P energy: -67.295 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -91.447 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1218.107571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.107571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.927992 (E_RNA) where: Base-Base interactions energy: -870.413 where: short stacking energy: -374.327 Base-Backbone interact. energy: -0.927 local terms energy: -347.588121 where: bonds (distance) C4'-P energy: -59.564 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -108.766 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: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1170.331465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.331465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.381603 (E_RNA) where: Base-Base interactions energy: -834.611 where: short stacking energy: -349.268 Base-Backbone interact. energy: 1.560 local terms energy: -338.330040 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -104.566 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: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1024.242676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.242676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.662966 (E_RNA) where: Base-Base interactions energy: -735.472 where: short stacking energy: -286.464 Base-Backbone interact. energy: -3.081 local terms energy: -288.109681 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -63.058 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: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -934.435810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.435810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.760573 (E_RNA) where: Base-Base interactions energy: -640.519 where: short stacking energy: -244.307 Base-Backbone interact. energy: -0.479 local terms energy: -295.762568 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -71.165 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: 2.325 (S_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: 154 Temperature: 0.900000 Total energy: -1446.205212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.205212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.454009 (E_RNA) where: Base-Base interactions energy: -1015.968 where: short stacking energy: -443.530 Base-Backbone interact. energy: 1.195 local terms energy: -431.680778 where: bonds (distance) C4'-P energy: -75.103 bonds (distance) P-C4' energy: -87.022 flat angles C4'-P-C4' energy: -89.601 flat angles P-C4'-P energy: -52.579 tors. eta vs tors. theta energy: -127.376 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: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1404.337426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.337426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.267465 (E_RNA) where: Base-Base interactions energy: -986.747 where: short stacking energy: -420.553 Base-Backbone interact. energy: -2.101 local terms energy: -416.419774 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -75.892 flat angles C4'-P-C4' energy: -89.258 flat angles P-C4'-P energy: -57.752 tors. eta vs tors. theta energy: -127.670 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1389.322486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.322486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.751290 (E_RNA) where: Base-Base interactions energy: -970.120 where: short stacking energy: -402.375 Base-Backbone interact. energy: -2.131 local terms energy: -417.499363 where: bonds (distance) C4'-P energy: -73.637 bonds (distance) P-C4' energy: -77.219 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -60.358 tors. eta vs tors. theta energy: -120.584 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1334.637395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.637395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.473255 (E_RNA) where: Base-Base interactions energy: -940.318 where: short stacking energy: -388.011 Base-Backbone interact. energy: -0.766 local terms energy: -395.389170 where: bonds (distance) C4'-P energy: -79.511 bonds (distance) P-C4' energy: -72.610 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -113.980 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1258.848144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.848144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.477481 (E_RNA) where: Base-Base interactions energy: -899.749 where: short stacking energy: -369.263 Base-Backbone interact. energy: -0.674 local terms energy: -359.053910 where: bonds (distance) C4'-P energy: -79.283 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -81.840 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -90.601 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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1291.242353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.242353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.588988 (E_RNA) where: Base-Base interactions energy: -897.476 where: short stacking energy: -388.385 Base-Backbone interact. energy: -1.023 local terms energy: -394.090189 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -66.874 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -120.541 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1201.420865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.420865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.318055 (E_RNA) where: Base-Base interactions energy: -830.187 where: short stacking energy: -360.842 Base-Backbone interact. energy: -2.189 local terms energy: -370.942041 where: bonds (distance) C4'-P energy: -72.410 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -77.846 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -101.749 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1174.499616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.499616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.308744 (E_RNA) where: Base-Base interactions energy: -814.753 where: short stacking energy: -329.387 Base-Backbone interact. energy: -0.814 local terms energy: -359.741003 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -69.523 flat angles C4'-P-C4' energy: -82.583 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -87.216 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1027.472303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.472303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.114476 (E_RNA) where: Base-Base interactions energy: -731.923 where: short stacking energy: -306.217 Base-Backbone interact. energy: 0.763 local terms energy: -301.954706 where: bonds (distance) C4'-P energy: -57.852 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -67.896 Dist. restrs. and SS energy: 5.642 (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: 154 Temperature: 1.350000 Total energy: -899.358814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.358814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.278243 (E_RNA) where: Base-Base interactions energy: -626.342 where: short stacking energy: -250.878 Base-Backbone interact. energy: -0.818 local terms energy: -275.118351 where: bonds (distance) C4'-P energy: -61.040 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 2.919 (S_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: 155 Temperature: 0.900000 Total energy: -1446.589843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.589843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.902311 (E_RNA) where: Base-Base interactions energy: -1003.386 where: short stacking energy: -439.635 Base-Backbone interact. energy: -1.565 local terms energy: -441.951262 where: bonds (distance) C4'-P energy: -72.504 bonds (distance) P-C4' energy: -84.123 flat angles C4'-P-C4' energy: -90.991 flat angles P-C4'-P energy: -66.244 tors. eta vs tors. theta energy: -128.089 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: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1416.316441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.316441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.887648 (E_RNA) where: Base-Base interactions energy: -1010.896 where: short stacking energy: -452.491 Base-Backbone interact. energy: -2.786 local terms energy: -403.205976 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -87.992 flat angles P-C4'-P energy: -56.039 tors. eta vs tors. theta energy: -129.634 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1389.271881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.271881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.797582 (E_RNA) where: Base-Base interactions energy: -969.331 where: short stacking energy: -406.604 Base-Backbone interact. energy: 0.215 local terms energy: -420.681181 where: bonds (distance) C4'-P energy: -72.869 bonds (distance) P-C4' energy: -73.597 flat angles C4'-P-C4' energy: -89.723 flat angles P-C4'-P energy: -60.954 tors. eta vs tors. theta energy: -123.539 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1321.023619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.023619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.523965 (E_RNA) where: Base-Base interactions energy: -930.203 where: short stacking energy: -408.581 Base-Backbone interact. energy: -1.369 local terms energy: -389.952280 where: bonds (distance) C4'-P energy: -69.878 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -82.739 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -119.298 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1251.985921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.985921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.721865 (E_RNA) where: Base-Base interactions energy: -899.062 where: short stacking energy: -359.138 Base-Backbone interact. energy: -1.140 local terms energy: -352.520240 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -72.048 flat angles C4'-P-C4' energy: -73.001 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -102.244 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: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1282.501006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.501006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.336621 (E_RNA) where: Base-Base interactions energy: -903.685 where: short stacking energy: -404.908 Base-Backbone interact. energy: -0.070 local terms energy: -379.582069 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -91.351 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -119.641 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: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1194.049868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.049868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.883647 (E_RNA) where: Base-Base interactions energy: -871.352 where: short stacking energy: -350.415 Base-Backbone interact. energy: -1.019 local terms energy: -322.512832 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -89.808 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1142.892497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.892497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.765090 (E_RNA) where: Base-Base interactions energy: -813.752 where: short stacking energy: -335.598 Base-Backbone interact. energy: 0.180 local terms energy: -330.192972 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -64.447 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -86.113 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1069.596642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.596642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.375990 (E_RNA) where: Base-Base interactions energy: -782.154 where: short stacking energy: -311.886 Base-Backbone interact. energy: -0.372 local terms energy: -290.850215 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. 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: -927.123984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.123984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.022792 (E_RNA) where: Base-Base interactions energy: -649.232 where: short stacking energy: -261.846 Base-Backbone interact. energy: 1.021 local terms energy: -280.811949 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 1.899 (S_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: 156 Temperature: 0.900000 Total energy: -1429.898371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.898371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.934478 (E_RNA) where: Base-Base interactions energy: -994.644 where: short stacking energy: -428.323 Base-Backbone interact. energy: -1.883 local terms energy: -434.407739 where: bonds (distance) C4'-P energy: -74.029 bonds (distance) P-C4' energy: -69.879 flat angles C4'-P-C4' energy: -92.013 flat angles P-C4'-P energy: -63.225 tors. eta vs tors. theta energy: -135.262 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1417.386330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.386330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.351147 (E_RNA) where: Base-Base interactions energy: -983.984 where: short stacking energy: -423.337 Base-Backbone interact. energy: 7.331 local terms energy: -441.698336 where: bonds (distance) C4'-P energy: -79.993 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -90.484 flat angles P-C4'-P energy: -70.239 tors. eta vs tors. theta energy: -129.095 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1386.826313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.826313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.714299 (E_RNA) where: Base-Base interactions energy: -991.794 where: short stacking energy: -426.344 Base-Backbone interact. energy: -2.301 local terms energy: -393.619312 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -79.875 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -120.917 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: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1360.731276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.731276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.182667 (E_RNA) where: Base-Base interactions energy: -963.302 where: short stacking energy: -391.601 Base-Backbone interact. energy: -1.023 local terms energy: -396.857888 where: bonds (distance) C4'-P energy: -75.908 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -84.473 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -123.500 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1296.757687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.757687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.481124 (E_RNA) where: Base-Base interactions energy: -920.975 where: short stacking energy: -400.071 Base-Backbone interact. energy: 1.402 local terms energy: -377.908821 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -88.211 flat angles P-C4'-P energy: -51.423 tors. eta vs tors. theta energy: -113.391 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: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1209.317659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.317659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.239478 (E_RNA) where: Base-Base interactions energy: -835.016 where: short stacking energy: -360.414 Base-Backbone interact. energy: 0.511 local terms energy: -376.734238 where: bonds (distance) C4'-P energy: -68.217 bonds (distance) P-C4' energy: -79.083 flat angles C4'-P-C4' energy: -74.963 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -106.975 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. 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: -1216.072899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.072899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.609169 (E_RNA) where: Base-Base interactions energy: -866.446 where: short stacking energy: -361.056 Base-Backbone interact. energy: -1.676 local terms energy: -348.486575 where: bonds (distance) C4'-P energy: -75.704 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -99.257 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: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1161.401557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.401557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.266665 (E_RNA) where: Base-Base interactions energy: -830.663 where: short stacking energy: -336.279 Base-Backbone interact. energy: 0.739 local terms energy: -332.343380 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -63.342 flat angles C4'-P-C4' energy: -74.962 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -86.273 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: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -924.427957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.427957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.322845 (E_RNA) where: Base-Base interactions energy: -646.968 where: short stacking energy: -268.580 Base-Backbone interact. energy: -2.246 local terms energy: -280.108384 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -70.427 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1032.650649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.650649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.493876 (E_RNA) where: Base-Base interactions energy: -725.019 where: short stacking energy: -304.372 Base-Backbone interact. energy: -0.307 local terms energy: -313.167610 where: bonds (distance) C4'-P energy: -66.171 bonds (distance) P-C4' energy: -63.200 flat angles C4'-P-C4' energy: -75.819 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -77.475 Dist. restrs. and SS energy: 5.843 (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: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1453.260165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.260165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.971295 (E_RNA) where: Base-Base interactions energy: -1028.807 where: short stacking energy: -443.423 Base-Backbone interact. energy: -1.471 local terms energy: -423.693052 where: bonds (distance) C4'-P energy: -71.341 bonds (distance) P-C4' energy: -71.831 flat angles C4'-P-C4' energy: -84.615 flat angles P-C4'-P energy: -63.736 tors. eta vs tors. theta energy: -132.170 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: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1425.672499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.672499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.121512 (E_RNA) where: Base-Base interactions energy: -990.154 where: short stacking energy: -430.619 Base-Backbone interact. energy: -3.333 local terms energy: -432.633826 where: bonds (distance) C4'-P energy: -73.282 bonds (distance) P-C4' energy: -79.942 flat angles C4'-P-C4' energy: -88.592 flat angles P-C4'-P energy: -59.178 tors. eta vs tors. theta energy: -131.640 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1406.941906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.941906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.443979 (E_RNA) where: Base-Base interactions energy: -1000.776 where: short stacking energy: -420.721 Base-Backbone interact. energy: -2.560 local terms energy: -404.107716 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -92.500 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -120.642 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1339.039014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.039014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.617304 (E_RNA) where: Base-Base interactions energy: -962.332 where: short stacking energy: -398.978 Base-Backbone interact. energy: 2.261 local terms energy: -379.545799 where: bonds (distance) C4'-P energy: -74.503 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -82.980 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -113.685 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1299.088238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.088238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.303847 (E_RNA) where: Base-Base interactions energy: -894.623 where: short stacking energy: -400.459 Base-Backbone interact. energy: -0.662 local terms energy: -405.018737 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -86.213 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -118.305 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1209.844578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.844578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.093711 (E_RNA) where: Base-Base interactions energy: -863.458 where: short stacking energy: -365.589 Base-Backbone interact. energy: 4.545 local terms energy: -352.180307 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -62.207 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -55.110 tors. eta vs tors. theta energy: -101.015 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: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1238.389695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.389695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.911828 (E_RNA) where: Base-Base interactions energy: -891.951 where: short stacking energy: -367.240 Base-Backbone interact. energy: -0.539 local terms energy: -346.421750 where: bonds (distance) C4'-P energy: -66.436 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -48.454 tors. eta vs tors. theta energy: -96.354 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1179.722130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.722130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.985926 (E_RNA) where: Base-Base interactions energy: -851.392 where: short stacking energy: -360.050 Base-Backbone interact. energy: 1.273 local terms energy: -330.867284 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -70.364 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -98.428 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -995.865220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.865220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.961811 (E_RNA) where: Base-Base interactions energy: -709.046 where: short stacking energy: -282.297 Base-Backbone interact. energy: 0.650 local terms energy: -291.565877 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -64.558 Dist. restrs. and SS energy: 4.097 (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: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -967.639413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.639413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.459587 (E_RNA) where: Base-Base interactions energy: -684.474 where: short stacking energy: -276.855 Base-Backbone interact. energy: 1.170 local terms energy: -294.155048 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 9.820 (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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1450.901051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.901051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.091453 (E_RNA) where: Base-Base interactions energy: -1020.298 where: short stacking energy: -445.058 Base-Backbone interact. energy: -2.007 local terms energy: -428.787146 where: bonds (distance) C4'-P energy: -74.464 bonds (distance) P-C4' energy: -75.406 flat angles C4'-P-C4' energy: -94.538 flat angles P-C4'-P energy: -57.078 tors. eta vs tors. theta energy: -127.300 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1415.551750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.551750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.260312 (E_RNA) where: Base-Base interactions energy: -991.044 where: short stacking energy: -430.426 Base-Backbone interact. energy: -1.455 local terms energy: -423.760837 where: bonds (distance) C4'-P energy: -72.479 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -82.535 flat angles P-C4'-P energy: -62.625 tors. eta vs tors. theta energy: -133.591 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1375.749035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.749035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.252923 (E_RNA) where: Base-Base interactions energy: -964.347 where: short stacking energy: -398.707 Base-Backbone interact. energy: -1.774 local terms energy: -410.132184 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -81.327 flat angles C4'-P-C4' energy: -88.801 flat angles P-C4'-P energy: -60.317 tors. eta vs tors. theta energy: -113.662 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1330.311385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.311385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.205288 (E_RNA) where: Base-Base interactions energy: -933.840 where: short stacking energy: -403.650 Base-Backbone interact. energy: -2.318 local terms energy: -395.047206 where: bonds (distance) C4'-P energy: -78.459 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -81.500 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -109.567 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: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1304.304068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.304068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.102252 (E_RNA) where: Base-Base interactions energy: -934.712 where: short stacking energy: -407.336 Base-Backbone interact. energy: -1.775 local terms energy: -368.615279 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -87.508 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -111.758 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: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1171.600911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.600911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.227171 (E_RNA) where: Base-Base interactions energy: -836.120 where: short stacking energy: -342.541 Base-Backbone interact. energy: 4.803 local terms energy: -340.909640 where: bonds (distance) C4'-P energy: -68.110 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -49.509 tors. eta vs tors. theta energy: -83.709 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1223.125331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.125331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.838857 (E_RNA) where: Base-Base interactions energy: -858.853 where: short stacking energy: -355.784 Base-Backbone interact. energy: -0.222 local terms energy: -364.763218 where: bonds (distance) C4'-P energy: -69.004 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -109.121 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: 158 Temperature: 1.250000 Total energy: -1187.630621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.630621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.213391 (E_RNA) where: Base-Base interactions energy: -841.054 where: short stacking energy: -337.732 Base-Backbone interact. energy: 2.150 local terms energy: -349.308934 where: bonds (distance) C4'-P energy: -70.152 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -69.689 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -96.233 Dist. restrs. and SS energy: 0.583 (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: 158 Temperature: 1.300000 Total energy: -1039.074400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.074400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.519448 (E_RNA) where: Base-Base interactions energy: -734.471 where: short stacking energy: -315.644 Base-Backbone interact. energy: -0.607 local terms energy: -317.441774 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -87.401 Dist. restrs. and SS energy: 13.445 (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: 158 Temperature: 1.350000 Total energy: -972.133951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.133951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.615820 (E_RNA) where: Base-Base interactions energy: -700.313 where: short stacking energy: -292.218 Base-Backbone interact. energy: 0.427 local terms energy: -279.729766 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: 7.482 (S_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: 159 Temperature: 0.900000 Total energy: -1443.614091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.614091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.988861 (E_RNA) where: Base-Base interactions energy: -1007.717 where: short stacking energy: -460.787 Base-Backbone interact. energy: -0.938 local terms energy: -435.334163 where: bonds (distance) C4'-P energy: -70.920 bonds (distance) P-C4' energy: -79.876 flat angles C4'-P-C4' energy: -87.122 flat angles P-C4'-P energy: -64.145 tors. eta vs tors. theta energy: -133.271 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1412.452962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.452962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.030865 (E_RNA) where: Base-Base interactions energy: -999.663 where: short stacking energy: -416.963 Base-Backbone interact. energy: -1.930 local terms energy: -411.438346 where: bonds (distance) C4'-P energy: -70.432 bonds (distance) P-C4' energy: -78.984 flat angles C4'-P-C4' energy: -89.027 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -119.481 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1378.032649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.032649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.901815 (E_RNA) where: Base-Base interactions energy: -957.553 where: short stacking energy: -409.017 Base-Backbone interact. energy: -2.816 local terms energy: -418.532241 where: bonds (distance) C4'-P energy: -73.335 bonds (distance) P-C4' energy: -74.582 flat angles C4'-P-C4' energy: -85.531 flat angles P-C4'-P energy: -62.539 tors. eta vs tors. theta energy: -122.545 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: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1369.524570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.524570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.805441 (E_RNA) where: Base-Base interactions energy: -979.823 where: short stacking energy: -417.793 Base-Backbone interact. energy: -1.286 local terms energy: -388.696350 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -88.104 flat angles P-C4'-P energy: -62.205 tors. eta vs tors. theta energy: -118.700 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1313.935451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.935451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.778582 (E_RNA) where: Base-Base interactions energy: -919.397 where: short stacking energy: -402.440 Base-Backbone interact. energy: -1.477 local terms energy: -393.904647 where: bonds (distance) C4'-P energy: -70.291 bonds (distance) P-C4' energy: -78.387 flat angles C4'-P-C4' energy: -78.739 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -114.694 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1258.308977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.308977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.790663 (E_RNA) where: Base-Base interactions energy: -887.168 where: short stacking energy: -381.540 Base-Backbone interact. energy: 1.167 local terms energy: -372.790526 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -74.811 flat angles P-C4'-P energy: -59.129 tors. eta vs tors. theta energy: -118.727 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1180.814807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.814807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.699649 (E_RNA) where: Base-Base interactions energy: -848.961 where: short stacking energy: -356.897 Base-Backbone interact. energy: 1.236 local terms energy: -339.974935 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -69.423 flat angles C4'-P-C4' energy: -72.730 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -97.064 Dist. restrs. and SS energy: 6.885 (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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1181.562165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.562165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.501470 (E_RNA) where: Base-Base interactions energy: -854.337 where: short stacking energy: -350.627 Base-Backbone interact. energy: 4.771 local terms energy: -332.935588 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -79.495 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -102.106 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: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1012.051124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.051124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.923530 (E_RNA) where: Base-Base interactions energy: -714.589 where: short stacking energy: -296.842 Base-Backbone interact. energy: 0.315 local terms energy: -305.648785 where: bonds (distance) C4'-P energy: -63.498 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -74.540 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -81.421 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. 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: -951.132304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.132304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.841952 (E_RNA) where: Base-Base interactions energy: -665.148 where: short stacking energy: -253.260 Base-Backbone interact. energy: -1.589 local terms energy: -288.105265 where: bonds (distance) C4'-P energy: -60.921 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -77.756 Dist. restrs. and SS energy: 3.710 (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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1455.113679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.113679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.495838 (E_RNA) where: Base-Base interactions energy: -1024.164 where: short stacking energy: -436.743 Base-Backbone interact. energy: 0.896 local terms energy: -432.227858 where: bonds (distance) C4'-P energy: -81.101 bonds (distance) P-C4' energy: -80.446 flat angles C4'-P-C4' energy: -89.847 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -129.162 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: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1420.020106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.020106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.381976 (E_RNA) where: Base-Base interactions energy: -992.432 where: short stacking energy: -436.325 Base-Backbone interact. energy: 1.009 local terms energy: -429.959287 where: bonds (distance) C4'-P energy: -72.245 bonds (distance) P-C4' energy: -81.502 flat angles C4'-P-C4' energy: -91.838 flat angles P-C4'-P energy: -55.012 tors. eta vs tors. theta energy: -129.362 Dist. restrs. and SS energy: 1.362 (S_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: 160 Temperature: 1.000000 Total energy: -1369.940074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.940074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.613100 (E_RNA) where: Base-Base interactions energy: -953.683 where: short stacking energy: -409.737 Base-Backbone interact. energy: -1.106 local terms energy: -415.824421 where: bonds (distance) C4'-P energy: -68.151 bonds (distance) P-C4' energy: -72.925 flat angles C4'-P-C4' energy: -83.642 flat angles P-C4'-P energy: -64.297 tors. eta vs tors. theta energy: -126.810 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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1332.758757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.758757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.285809 (E_RNA) where: Base-Base interactions energy: -939.375 where: short stacking energy: -403.500 Base-Backbone interact. energy: -1.291 local terms energy: -392.620602 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -66.331 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -60.333 tors. eta vs tors. theta energy: -115.196 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1327.366102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.366102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.963682 (E_RNA) where: Base-Base interactions energy: -937.022 where: short stacking energy: -422.212 Base-Backbone interact. energy: 2.218 local terms energy: -393.158927 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -67.369 flat angles C4'-P-C4' energy: -90.246 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -122.447 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: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1268.146414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.146414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.849105 (E_RNA) where: Base-Base interactions energy: -893.484 where: short stacking energy: -395.497 Base-Backbone interact. energy: -1.404 local terms energy: -373.961048 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -68.062 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -49.941 tors. eta vs tors. theta energy: -110.494 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1201.801623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.801623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.492450 (E_RNA) where: Base-Base interactions energy: -842.432 where: short stacking energy: -353.220 Base-Backbone interact. energy: -1.148 local terms energy: -359.911733 where: bonds (distance) C4'-P energy: -62.056 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -82.470 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -100.070 Dist. restrs. and SS energy: 1.691 (S_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: 160 Temperature: 1.250000 Total energy: -1158.832575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.832575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.816247 (E_RNA) where: Base-Base interactions energy: -818.597 where: short stacking energy: -356.285 Base-Backbone interact. energy: 0.941 local terms energy: -347.160454 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -64.326 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -106.621 Dist. restrs. and SS energy: 5.984 (S_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: 160 Temperature: 1.300000 Total energy: -986.891270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.891270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.638276 (E_RNA) where: Base-Base interactions energy: -700.741 where: short stacking energy: -290.056 Base-Backbone interact. energy: 6.251 local terms energy: -296.148627 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -76.565 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -984.778652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.778652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.247241 (E_RNA) where: Base-Base interactions energy: -687.074 where: short stacking energy: -280.347 Base-Backbone interact. energy: -0.511 local terms energy: -306.661522 where: bonds (distance) C4'-P energy: -61.065 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: 9.469 (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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1454.202117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.202117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.932627 (E_RNA) where: Base-Base interactions energy: -1029.711 where: short stacking energy: -446.364 Base-Backbone interact. energy: -2.154 local terms energy: -423.067920 where: bonds (distance) C4'-P energy: -67.436 bonds (distance) P-C4' energy: -69.579 flat angles C4'-P-C4' energy: -91.768 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -133.929 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1435.120756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.120756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.773510 (E_RNA) where: Base-Base interactions energy: -1025.751 where: short stacking energy: -443.398 Base-Backbone interact. energy: -1.972 local terms energy: -408.050111 where: bonds (distance) C4'-P energy: -67.607 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -89.498 flat angles P-C4'-P energy: -52.580 tors. eta vs tors. theta energy: -126.689 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: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1379.349276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.349276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.138183 (E_RNA) where: Base-Base interactions energy: -975.698 where: short stacking energy: -406.962 Base-Backbone interact. energy: 1.627 local terms energy: -406.066781 where: bonds (distance) C4'-P energy: -78.362 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -90.907 flat angles P-C4'-P energy: -57.179 tors. eta vs tors. theta energy: -115.153 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1348.772423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.772423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.752536 (E_RNA) where: Base-Base interactions energy: -955.652 where: short stacking energy: -420.135 Base-Backbone interact. energy: -1.305 local terms energy: -392.795074 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -73.735 flat angles C4'-P-C4' energy: -85.646 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -120.527 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1321.613636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.613636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.404274 (E_RNA) where: Base-Base interactions energy: -917.826 where: short stacking energy: -388.104 Base-Backbone interact. energy: -1.459 local terms energy: -403.119229 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -84.013 flat angles C4'-P-C4' energy: -80.373 flat angles P-C4'-P energy: -58.119 tors. eta vs tors. theta energy: -120.441 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: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1243.151919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.151919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.896288 (E_RNA) where: Base-Base interactions energy: -869.659 where: short stacking energy: -364.967 Base-Backbone interact. energy: -1.696 local terms energy: -372.541092 where: bonds (distance) C4'-P energy: -68.373 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -82.135 flat angles P-C4'-P energy: -50.597 tors. eta vs tors. theta energy: -107.519 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1184.947887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.947887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.691727 (E_RNA) where: Base-Base interactions energy: -834.894 where: short stacking energy: -345.730 Base-Backbone interact. energy: 0.010 local terms energy: -355.808485 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -94.422 Dist. restrs. and SS energy: 5.744 (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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1125.686653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.686653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.219624 (E_RNA) where: Base-Base interactions energy: -789.116 where: short stacking energy: -347.539 Base-Backbone interact. energy: -2.022 local terms energy: -340.081398 where: bonds (distance) C4'-P energy: -66.789 bonds (distance) P-C4' energy: -71.175 flat angles C4'-P-C4' energy: -72.973 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -94.033 Dist. restrs. and SS energy: 5.533 (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: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -993.888444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.888444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.455035 (E_RNA) where: Base-Base interactions energy: -687.694 where: short stacking energy: -268.053 Base-Backbone interact. energy: -2.425 local terms energy: -305.336076 where: bonds (distance) C4'-P energy: -64.565 bonds (distance) P-C4' energy: -62.541 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -65.816 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1028.459339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.459339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.833599 (E_RNA) where: Base-Base interactions energy: -731.672 where: short stacking energy: -316.019 Base-Backbone interact. energy: -2.243 local terms energy: -298.918082 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -91.195 Dist. restrs. and SS energy: 4.374 (S_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: 162 Temperature: 0.900000 Total energy: -1461.111351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.111351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.280684 (E_RNA) where: Base-Base interactions energy: -1025.912 where: short stacking energy: -453.807 Base-Backbone interact. energy: -2.690 local terms energy: -432.678651 where: bonds (distance) C4'-P energy: -73.457 bonds (distance) P-C4' energy: -76.258 flat angles C4'-P-C4' energy: -89.593 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -134.912 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. 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: -1429.942416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.942416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.353246 (E_RNA) where: Base-Base interactions energy: -1011.752 where: short stacking energy: -436.344 Base-Backbone interact. energy: -3.234 local terms energy: -416.367170 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -69.110 flat angles C4'-P-C4' energy: -85.844 flat angles P-C4'-P energy: -61.030 tors. eta vs tors. theta energy: -127.576 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: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1377.188564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.188564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.871838 (E_RNA) where: Base-Base interactions energy: -960.150 where: short stacking energy: -402.522 Base-Backbone interact. energy: -1.503 local terms energy: -416.219075 where: bonds (distance) C4'-P energy: -74.746 bonds (distance) P-C4' energy: -81.033 flat angles C4'-P-C4' energy: -82.580 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -123.734 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1357.680249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.680249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.544583 (E_RNA) where: Base-Base interactions energy: -958.841 where: short stacking energy: -410.074 Base-Backbone interact. energy: -1.371 local terms energy: -398.333373 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -69.328 flat angles C4'-P-C4' energy: -87.937 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -119.020 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: 162 Temperature: 1.100000 Total energy: -1337.711912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.711912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.452024 (E_RNA) where: Base-Base interactions energy: -955.633 where: short stacking energy: -412.297 Base-Backbone interact. energy: 1.388 local terms energy: -384.206962 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -62.908 tors. eta vs tors. theta energy: -119.210 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1264.408907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.408907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.013006 (E_RNA) where: Base-Base interactions energy: -882.878 where: short stacking energy: -387.793 Base-Backbone interact. energy: -0.129 local terms energy: -382.005535 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -74.107 flat angles C4'-P-C4' energy: -80.458 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -110.856 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1166.206668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.206668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.655768 (E_RNA) where: Base-Base interactions energy: -825.240 where: short stacking energy: -332.034 Base-Backbone interact. energy: -0.381 local terms energy: -345.035022 where: bonds (distance) C4'-P energy: -68.813 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -81.531 flat angles P-C4'-P energy: -47.864 tors. eta vs tors. theta energy: -88.228 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1190.977655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.977655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.149810 (E_RNA) where: Base-Base interactions energy: -851.291 where: short stacking energy: -361.160 Base-Backbone interact. energy: -0.211 local terms energy: -343.648199 where: bonds (distance) C4'-P energy: -63.198 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -98.349 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1080.731953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.731953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.385345 (E_RNA) where: Base-Base interactions energy: -738.605 where: short stacking energy: -315.618 Base-Backbone interact. energy: -0.822 local terms energy: -347.958808 where: bonds (distance) C4'-P energy: -66.092 bonds (distance) P-C4' energy: -67.586 flat angles C4'-P-C4' energy: -72.133 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -95.087 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. 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: -970.267866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.267866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.713984 (E_RNA) where: Base-Base interactions energy: -696.412 where: short stacking energy: -275.974 Base-Backbone interact. energy: 0.350 local terms energy: -277.651343 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 3.446 (S_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: 163 Temperature: 0.900000 Total energy: -1442.722856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.722856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.388037 (E_RNA) where: Base-Base interactions energy: -1016.201 where: short stacking energy: -422.280 Base-Backbone interact. energy: -0.804 local terms energy: -426.383531 where: bonds (distance) C4'-P energy: -74.848 bonds (distance) P-C4' energy: -85.605 flat angles C4'-P-C4' energy: -92.690 flat angles P-C4'-P energy: -57.397 tors. eta vs tors. theta energy: -115.844 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1416.614649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.614649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.223571 (E_RNA) where: Base-Base interactions energy: -996.680 where: short stacking energy: -445.522 Base-Backbone interact. energy: -0.017 local terms energy: -420.526840 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -71.284 flat angles C4'-P-C4' energy: -93.527 flat angles P-C4'-P energy: -61.445 tors. eta vs tors. theta energy: -131.240 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: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1376.274082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.274082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.064042 (E_RNA) where: Base-Base interactions energy: -965.898 where: short stacking energy: -420.125 Base-Backbone interact. energy: -1.963 local terms energy: -409.202412 where: bonds (distance) C4'-P energy: -71.091 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -84.683 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -122.393 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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1376.672929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.672929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.080795 (E_RNA) where: Base-Base interactions energy: -983.358 where: short stacking energy: -433.279 Base-Backbone interact. energy: -1.225 local terms energy: -392.497669 where: bonds (distance) C4'-P energy: -75.366 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -81.198 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -124.886 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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1316.651244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.651244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.220229 (E_RNA) where: Base-Base interactions energy: -918.116 where: short stacking energy: -396.958 Base-Backbone interact. energy: -1.808 local terms energy: -397.296288 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -53.895 tors. eta vs tors. theta energy: -120.833 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: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1273.811302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.811302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.214888 (E_RNA) where: Base-Base interactions energy: -922.209 where: short stacking energy: -387.573 Base-Backbone interact. energy: 0.318 local terms energy: -352.323773 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -81.299 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -104.136 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1157.833304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.833304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.266131 (E_RNA) where: Base-Base interactions energy: -829.881 where: short stacking energy: -348.584 Base-Backbone interact. energy: 0.260 local terms energy: -330.645302 where: bonds (distance) C4'-P energy: -60.917 bonds (distance) P-C4' energy: -62.969 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: 2.433 (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: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1137.067619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.067619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.267485 (E_RNA) where: Base-Base interactions energy: -824.028 where: short stacking energy: -350.766 Base-Backbone interact. energy: 1.701 local terms energy: -325.939697 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -95.033 Dist. restrs. and SS energy: 11.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1036.857842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.857842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.941754 (E_RNA) where: Base-Base interactions energy: -733.558 where: short stacking energy: -283.173 Base-Backbone interact. energy: 2.789 local terms energy: -317.172667 where: bonds (distance) C4'-P energy: -63.272 bonds (distance) P-C4' energy: -65.250 flat angles C4'-P-C4' energy: -70.554 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -79.759 Dist. restrs. and SS energy: 11.084 (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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -982.709078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.709078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.815018 (E_RNA) where: Base-Base interactions energy: -703.402 where: short stacking energy: -273.301 Base-Backbone interact. energy: 1.970 local terms energy: -288.383722 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -70.843 Dist. restrs. and SS energy: 7.106 (S_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: 164 Temperature: 0.900000 Total energy: -1443.309082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.309082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.045375 (E_RNA) where: Base-Base interactions energy: -998.704 where: short stacking energy: -439.783 Base-Backbone interact. energy: -0.402 local terms energy: -444.939407 where: bonds (distance) C4'-P energy: -79.720 bonds (distance) P-C4' energy: -73.056 flat angles C4'-P-C4' energy: -93.200 flat angles P-C4'-P energy: -65.308 tors. eta vs tors. theta energy: -133.655 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: 164 Temperature: 0.950000 Total energy: -1397.215186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.215186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.780701 (E_RNA) where: Base-Base interactions energy: -988.633 where: short stacking energy: -430.277 Base-Backbone interact. energy: 0.477 local terms energy: -409.624542 where: bonds (distance) C4'-P energy: -62.530 bonds (distance) P-C4' energy: -72.751 flat angles C4'-P-C4' energy: -87.065 flat angles P-C4'-P energy: -63.052 tors. eta vs tors. theta energy: -124.226 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1363.458736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.458736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.695659 (E_RNA) where: Base-Base interactions energy: -958.151 where: short stacking energy: -418.456 Base-Backbone interact. energy: -1.064 local terms energy: -404.480303 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -76.062 flat angles C4'-P-C4' energy: -78.686 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -117.367 Dist. restrs. and SS energy: 0.237 (S_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: 164 Temperature: 1.050000 Total energy: -1332.979667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.979667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.749527 (E_RNA) where: Base-Base interactions energy: -926.566 where: short stacking energy: -409.490 Base-Backbone interact. energy: -0.897 local terms energy: -406.286674 where: bonds (distance) C4'-P energy: -76.537 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -86.250 flat angles P-C4'-P energy: -55.584 tors. eta vs tors. theta energy: -123.401 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1254.773605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.773605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.655533 (E_RNA) where: Base-Base interactions energy: -897.166 where: short stacking energy: -373.406 Base-Backbone interact. energy: 0.263 local terms energy: -359.752378 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -103.417 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. 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: -1243.028958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.028958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.082201 (E_RNA) where: Base-Base interactions energy: -880.749 where: short stacking energy: -368.947 Base-Backbone interact. energy: 0.062 local terms energy: -363.395329 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -82.698 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -107.158 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: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1157.438127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.438127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.989393 (E_RNA) where: Base-Base interactions energy: -832.572 where: short stacking energy: -324.604 Base-Backbone interact. energy: -0.432 local terms energy: -325.984895 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -67.637 flat angles C4'-P-C4' energy: -77.324 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -92.210 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1139.053565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.053565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.000434 (E_RNA) where: Base-Base interactions energy: -802.985 where: short stacking energy: -341.774 Base-Backbone interact. energy: -0.790 local terms energy: -342.225798 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -69.146 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -94.941 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1017.394843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.394843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.792558 (E_RNA) where: Base-Base interactions energy: -700.744 where: short stacking energy: -293.402 Base-Backbone interact. energy: 1.045 local terms energy: -322.093380 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -81.945 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. 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: -969.944260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.944260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.291032 (E_RNA) where: Base-Base interactions energy: -685.533 where: short stacking energy: -269.824 Base-Backbone interact. energy: 0.149 local terms energy: -288.906525 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: 4.347 (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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1437.202886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.202886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.071977 (E_RNA) where: Base-Base interactions energy: -1014.206 where: short stacking energy: -447.705 Base-Backbone interact. energy: -2.087 local terms energy: -421.779152 where: bonds (distance) C4'-P energy: -67.266 bonds (distance) P-C4' energy: -77.289 flat angles C4'-P-C4' energy: -94.483 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -126.533 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1420.146029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.146029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.648721 (E_RNA) where: Base-Base interactions energy: -992.292 where: short stacking energy: -437.387 Base-Backbone interact. energy: 0.589 local terms energy: -428.944887 where: bonds (distance) C4'-P energy: -82.506 bonds (distance) P-C4' energy: -69.730 flat angles C4'-P-C4' energy: -86.883 flat angles P-C4'-P energy: -63.935 tors. eta vs tors. theta energy: -125.891 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1370.009036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.009036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.377438 (E_RNA) where: Base-Base interactions energy: -962.022 where: short stacking energy: -415.564 Base-Backbone interact. energy: -0.656 local terms energy: -407.699407 where: bonds (distance) C4'-P energy: -69.241 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -86.034 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -126.665 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1321.287160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.287160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.700632 (E_RNA) where: Base-Base interactions energy: -924.411 where: short stacking energy: -392.669 Base-Backbone interact. energy: -2.052 local terms energy: -395.237222 where: bonds (distance) C4'-P energy: -74.518 bonds (distance) P-C4' energy: -62.387 flat angles C4'-P-C4' energy: -83.377 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -114.488 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1248.761369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.761369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.671344 (E_RNA) where: Base-Base interactions energy: -926.576 where: short stacking energy: -385.247 Base-Backbone interact. energy: 8.335 local terms energy: -331.430309 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -86.034 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -95.611 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1245.591816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.591816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.556011 (E_RNA) where: Base-Base interactions energy: -876.119 where: short stacking energy: -374.323 Base-Backbone interact. energy: -1.398 local terms energy: -370.038777 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -77.698 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -115.880 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1158.337812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.337812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.963205 (E_RNA) where: Base-Base interactions energy: -822.615 where: short stacking energy: -351.325 Base-Backbone interact. energy: -0.196 local terms energy: -338.151904 where: bonds (distance) C4'-P energy: -65.309 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -72.369 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -94.192 Dist. restrs. and SS energy: 2.625 (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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1159.274912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.274912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.423571 (E_RNA) where: Base-Base interactions energy: -824.368 where: short stacking energy: -352.713 Base-Backbone interact. energy: 0.154 local terms energy: -340.209223 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -72.614 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -110.235 Dist. restrs. and SS energy: 5.149 (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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1077.385011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.385011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.260246 (E_RNA) where: Base-Base interactions energy: -765.904 where: short stacking energy: -323.762 Base-Backbone interact. energy: -0.346 local terms energy: -318.009818 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -69.551 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -87.008 Dist. restrs. and SS energy: 6.875 (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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -966.429332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.429332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.281019 (E_RNA) where: Base-Base interactions energy: -690.845 where: short stacking energy: -291.905 Base-Backbone interact. energy: 1.866 local terms energy: -284.302301 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1426.588297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.588297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.580030 (E_RNA) where: Base-Base interactions energy: -987.470 where: short stacking energy: -429.680 Base-Backbone interact. energy: -2.964 local terms energy: -437.145755 where: bonds (distance) C4'-P energy: -80.037 bonds (distance) P-C4' energy: -83.010 flat angles C4'-P-C4' energy: -87.578 flat angles P-C4'-P energy: -59.891 tors. eta vs tors. theta energy: -126.630 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: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1418.370786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.370786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.679985 (E_RNA) where: Base-Base interactions energy: -998.293 where: short stacking energy: -427.200 Base-Backbone interact. energy: -0.279 local terms energy: -420.107922 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -72.915 flat angles C4'-P-C4' energy: -90.632 flat angles P-C4'-P energy: -63.776 tors. eta vs tors. theta energy: -128.558 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: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1369.532604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.532604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.133764 (E_RNA) where: Base-Base interactions energy: -967.381 where: short stacking energy: -413.991 Base-Backbone interact. energy: -1.071 local terms energy: -401.682030 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -76.337 flat angles C4'-P-C4' energy: -85.399 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -123.307 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1348.408908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.408908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.850977 (E_RNA) where: Base-Base interactions energy: -967.205 where: short stacking energy: -394.388 Base-Backbone interact. energy: -0.805 local terms energy: -380.841752 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -71.862 flat angles C4'-P-C4' energy: -72.406 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -121.217 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1282.941460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.941460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.478717 (E_RNA) where: Base-Base interactions energy: -905.887 where: short stacking energy: -388.173 Base-Backbone interact. energy: -0.653 local terms energy: -376.938203 where: bonds (distance) C4'-P energy: -78.475 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -71.681 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -113.468 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1266.658393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.658393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.847880 (E_RNA) where: Base-Base interactions energy: -904.444 where: short stacking energy: -372.425 Base-Backbone interact. energy: -0.949 local terms energy: -362.454191 where: bonds (distance) C4'-P energy: -66.994 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -81.068 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -108.020 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1169.765096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.765096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.356751 (E_RNA) where: Base-Base interactions energy: -824.898 where: short stacking energy: -337.988 Base-Backbone interact. energy: -1.415 local terms energy: -349.042899 where: bonds (distance) C4'-P energy: -62.538 bonds (distance) P-C4' energy: -66.208 flat angles C4'-P-C4' energy: -83.203 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -90.170 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: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1172.039587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.039587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.279653 (E_RNA) where: Base-Base interactions energy: -834.039 where: short stacking energy: -365.901 Base-Backbone interact. energy: -1.652 local terms energy: -340.589029 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -80.669 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -101.840 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1085.677463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.677463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.942166 (E_RNA) where: Base-Base interactions energy: -766.623 where: short stacking energy: -329.008 Base-Backbone interact. energy: -1.789 local terms energy: -325.530052 where: bonds (distance) C4'-P energy: -59.049 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -89.867 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. 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: -1057.167732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.167732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.886671 (E_RNA) where: Base-Base interactions energy: -747.637 where: short stacking energy: -295.047 Base-Backbone interact. energy: -1.663 local terms energy: -311.586751 where: bonds (distance) C4'-P energy: -66.150 bonds (distance) P-C4' energy: -63.639 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -78.665 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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1425.851290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.851290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.809829 (E_RNA) where: Base-Base interactions energy: -984.715 where: short stacking energy: -441.685 Base-Backbone interact. energy: -1.174 local terms energy: -440.920426 where: bonds (distance) C4'-P energy: -74.085 bonds (distance) P-C4' energy: -88.153 flat angles C4'-P-C4' energy: -91.245 flat angles P-C4'-P energy: -58.811 tors. eta vs tors. theta energy: -128.625 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1415.756864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.756864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.111228 (E_RNA) where: Base-Base interactions energy: -1004.782 where: short stacking energy: -438.526 Base-Backbone interact. energy: 0.478 local terms energy: -411.806548 where: bonds (distance) C4'-P energy: -80.474 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -126.669 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1358.323868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.323868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.189940 (E_RNA) where: Base-Base interactions energy: -946.770 where: short stacking energy: -404.437 Base-Backbone interact. energy: -2.186 local terms energy: -411.234179 where: bonds (distance) C4'-P energy: -69.987 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -92.860 flat angles P-C4'-P energy: -60.938 tors. eta vs tors. theta energy: -122.143 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: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1351.655047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.655047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.391481 (E_RNA) where: Base-Base interactions energy: -951.526 where: short stacking energy: -425.407 Base-Backbone interact. energy: -0.959 local terms energy: -399.906979 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -72.831 flat angles C4'-P-C4' energy: -85.545 flat angles P-C4'-P energy: -61.484 tors. eta vs tors. theta energy: -122.500 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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1342.723642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.723642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.549393 (E_RNA) where: Base-Base interactions energy: -959.693 where: short stacking energy: -404.648 Base-Backbone interact. energy: -1.397 local terms energy: -382.459302 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -64.551 flat angles C4'-P-C4' energy: -81.721 flat angles P-C4'-P energy: -59.607 tors. eta vs tors. theta energy: -113.101 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1208.200697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.200697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.773664 (E_RNA) where: Base-Base interactions energy: -850.578 where: short stacking energy: -339.963 Base-Backbone interact. energy: -3.141 local terms energy: -359.054809 where: bonds (distance) C4'-P energy: -69.551 bonds (distance) P-C4' energy: -70.581 flat angles C4'-P-C4' energy: -74.477 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -98.739 Dist. restrs. and SS energy: 4.573 (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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1220.979926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.979926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.030489 (E_RNA) where: Base-Base interactions energy: -878.056 where: short stacking energy: -368.532 Base-Backbone interact. energy: 0.592 local terms energy: -344.566670 where: bonds (distance) C4'-P energy: -61.347 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -77.863 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -100.412 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1127.565579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.565579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.899597 (E_RNA) where: Base-Base interactions energy: -793.607 where: short stacking energy: -337.482 Base-Backbone interact. energy: -1.736 local terms energy: -337.557159 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -73.307 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -84.703 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1030.324884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.324884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.867541 (E_RNA) where: Base-Base interactions energy: -710.850 where: short stacking energy: -280.920 Base-Backbone interact. energy: 0.091 local terms energy: -323.108592 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -69.160 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -84.180 Dist. restrs. and SS energy: 3.543 (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: 167 Temperature: 1.350000 Total energy: -1060.595888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.595888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.843204 (E_RNA) where: Base-Base interactions energy: -759.312 where: short stacking energy: -317.861 Base-Backbone interact. energy: -1.564 local terms energy: -301.966794 where: bonds (distance) C4'-P energy: -61.834 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: 2.247 (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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1440.293512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.293512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.888875 (E_RNA) where: Base-Base interactions energy: -1028.384 where: short stacking energy: -436.457 Base-Backbone interact. energy: 0.385 local terms energy: -412.889724 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -69.598 flat angles C4'-P-C4' energy: -92.681 flat angles P-C4'-P energy: -56.429 tors. eta vs tors. theta energy: -127.809 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1415.830823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.830823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.542755 (E_RNA) where: Base-Base interactions energy: -985.394 where: short stacking energy: -439.640 Base-Backbone interact. energy: -1.664 local terms energy: -429.484788 where: bonds (distance) C4'-P energy: -71.947 bonds (distance) P-C4' energy: -77.168 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -65.093 tors. eta vs tors. theta energy: -129.308 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1376.764426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.764426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.415615 (E_RNA) where: Base-Base interactions energy: -963.700 where: short stacking energy: -429.958 Base-Backbone interact. energy: 1.797 local terms energy: -415.513150 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -73.699 flat angles C4'-P-C4' energy: -90.253 flat angles P-C4'-P energy: -52.513 tors. eta vs tors. theta energy: -125.634 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: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1337.677322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.677322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.966604 (E_RNA) where: Base-Base interactions energy: -948.030 where: short stacking energy: -415.819 Base-Backbone interact. energy: -1.352 local terms energy: -389.584167 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -64.494 flat angles C4'-P-C4' energy: -66.852 flat angles P-C4'-P energy: -63.212 tors. eta vs tors. theta energy: -125.598 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: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1263.938150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.938150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.928765 (E_RNA) where: Base-Base interactions energy: -901.663 where: short stacking energy: -359.807 Base-Backbone interact. energy: -0.152 local terms energy: -365.113455 where: bonds (distance) C4'-P energy: -64.435 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -79.482 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -107.770 Dist. restrs. and SS energy: 2.991 (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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1313.201729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.201729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.551393 (E_RNA) where: Base-Base interactions energy: -944.265 where: short stacking energy: -395.236 Base-Backbone interact. energy: -0.991 local terms energy: -369.295347 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -79.707 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -120.531 Dist. restrs. and SS energy: 1.350 (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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1153.622589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.622589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.053248 (E_RNA) where: Base-Base interactions energy: -809.436 where: short stacking energy: -325.084 Base-Backbone interact. energy: 0.080 local terms energy: -346.698089 where: bonds (distance) C4'-P energy: -66.793 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -77.613 flat angles P-C4'-P energy: -62.615 tors. eta vs tors. theta energy: -91.205 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1184.073214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.073214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.924515 (E_RNA) where: Base-Base interactions energy: -838.314 where: short stacking energy: -340.346 Base-Backbone interact. energy: -1.615 local terms energy: -344.995615 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -62.881 flat angles C4'-P-C4' energy: -80.050 flat angles P-C4'-P energy: -44.558 tors. eta vs tors. theta energy: -97.986 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1042.592050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.592050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.192726 (E_RNA) where: Base-Base interactions energy: -757.874 where: short stacking energy: -307.467 Base-Backbone interact. energy: 5.206 local terms energy: -291.524251 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -67.200 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -993.567143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.567143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.015021 (E_RNA) where: Base-Base interactions energy: -693.910 where: short stacking energy: -262.538 Base-Backbone interact. energy: -1.688 local terms energy: -305.417291 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -73.780 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -68.824 Dist. restrs. and SS energy: 7.448 (S_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: 169 Temperature: 0.900000 Total energy: -1439.925451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.925451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.046261 (E_RNA) where: Base-Base interactions energy: -1008.617 where: short stacking energy: -443.414 Base-Backbone interact. energy: -1.666 local terms energy: -430.763292 where: bonds (distance) C4'-P energy: -77.940 bonds (distance) P-C4' energy: -77.728 flat angles C4'-P-C4' energy: -83.124 flat angles P-C4'-P energy: -62.483 tors. eta vs tors. theta energy: -129.488 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: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1393.599586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.599586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.424773 (E_RNA) where: Base-Base interactions energy: -980.600 where: short stacking energy: -421.968 Base-Backbone interact. energy: -0.841 local terms energy: -412.983591 where: bonds (distance) C4'-P energy: -71.325 bonds (distance) P-C4' energy: -77.070 flat angles C4'-P-C4' energy: -79.786 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -122.948 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1391.948462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.948462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.522797 (E_RNA) where: Base-Base interactions energy: -968.770 where: short stacking energy: -427.790 Base-Backbone interact. energy: -1.216 local terms energy: -422.536928 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -77.320 flat angles C4'-P-C4' energy: -92.285 flat angles P-C4'-P energy: -65.485 tors. eta vs tors. theta energy: -123.713 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: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1351.646810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.646810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.253217 (E_RNA) where: Base-Base interactions energy: -939.626 where: short stacking energy: -418.326 Base-Backbone interact. energy: -0.533 local terms energy: -413.094045 where: bonds (distance) C4'-P energy: -77.162 bonds (distance) P-C4' energy: -74.116 flat angles C4'-P-C4' energy: -76.854 flat angles P-C4'-P energy: -62.490 tors. eta vs tors. theta energy: -122.471 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1288.144178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.144178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.846430 (E_RNA) where: Base-Base interactions energy: -908.958 where: short stacking energy: -381.676 Base-Backbone interact. energy: -1.455 local terms energy: -380.432954 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -74.663 flat angles C4'-P-C4' energy: -76.971 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -115.109 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: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1291.939518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.939518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.824094 (E_RNA) where: Base-Base interactions energy: -917.426 where: short stacking energy: -395.103 Base-Backbone interact. energy: -1.247 local terms energy: -374.150898 where: bonds (distance) C4'-P energy: -64.519 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -80.775 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -116.761 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: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1173.691120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.691120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.446308 (E_RNA) where: Base-Base interactions energy: -835.097 where: short stacking energy: -353.742 Base-Backbone interact. energy: -1.520 local terms energy: -340.829790 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -59.603 flat angles C4'-P-C4' energy: -76.301 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -99.496 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1181.797161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.797161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.802996 (E_RNA) where: Base-Base interactions energy: -830.911 where: short stacking energy: -355.202 Base-Backbone interact. energy: -0.269 local terms energy: -351.623777 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -75.061 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -103.463 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: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1061.405681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.405681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.316236 (E_RNA) where: Base-Base interactions energy: -733.366 where: short stacking energy: -298.381 Base-Backbone interact. energy: -0.804 local terms energy: -330.146334 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -69.821 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -83.039 Dist. restrs. and SS energy: 2.911 (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: 169 Temperature: 1.350000 Total energy: -1017.837972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.837972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.431126 (E_RNA) where: Base-Base interactions energy: -710.580 where: short stacking energy: -284.290 Base-Backbone interact. energy: -1.277 local terms energy: -311.574680 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -74.635 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1436.826482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.826482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.336951 (E_RNA) where: Base-Base interactions energy: -989.232 where: short stacking energy: -429.630 Base-Backbone interact. energy: -0.065 local terms energy: -448.040386 where: bonds (distance) C4'-P energy: -81.540 bonds (distance) P-C4' energy: -87.495 flat angles C4'-P-C4' energy: -93.350 flat angles P-C4'-P energy: -59.858 tors. eta vs tors. theta energy: -125.797 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1395.386065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.386065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.005882 (E_RNA) where: Base-Base interactions energy: -979.628 where: short stacking energy: -426.853 Base-Backbone interact. energy: -1.518 local terms energy: -414.859888 where: bonds (distance) C4'-P energy: -82.016 bonds (distance) P-C4' energy: -77.036 flat angles C4'-P-C4' energy: -86.118 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -124.323 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: 170 Temperature: 1.000000 Total energy: -1378.865475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.865475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.784445 (E_RNA) where: Base-Base interactions energy: -974.303 where: short stacking energy: -408.546 Base-Backbone interact. energy: -1.397 local terms energy: -404.084810 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -87.396 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -121.005 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: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1348.515018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.515018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.940539 (E_RNA) where: Base-Base interactions energy: -960.427 where: short stacking energy: -412.736 Base-Backbone interact. energy: 0.578 local terms energy: -389.091857 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -72.042 flat angles C4'-P-C4' energy: -84.246 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -116.485 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: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1330.760960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.760960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.815029 (E_RNA) where: Base-Base interactions energy: -939.454 where: short stacking energy: -395.344 Base-Backbone interact. energy: -0.802 local terms energy: -391.559082 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -73.055 flat angles C4'-P-C4' energy: -83.533 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -116.031 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1231.893139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.893139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.173203 (E_RNA) where: Base-Base interactions energy: -870.469 where: short stacking energy: -377.199 Base-Backbone interact. energy: 0.939 local terms energy: -364.642944 where: bonds (distance) C4'-P energy: -73.278 bonds (distance) P-C4' energy: -68.606 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -53.040 tors. eta vs tors. theta energy: -100.296 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. 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: -1189.677012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.677012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.483311 (E_RNA) where: Base-Base interactions energy: -841.663 where: short stacking energy: -356.799 Base-Backbone interact. energy: -1.397 local terms energy: -349.422830 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -78.124 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -101.068 Dist. restrs. and SS energy: 2.806 (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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1207.079870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.079870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.699472 (E_RNA) where: Base-Base interactions energy: -849.148 where: short stacking energy: -378.971 Base-Backbone interact. energy: -1.846 local terms energy: -357.705913 where: bonds (distance) C4'-P energy: -69.692 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -74.557 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -112.336 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1037.146916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.146916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.477864 (E_RNA) where: Base-Base interactions energy: -738.262 where: short stacking energy: -305.192 Base-Backbone interact. energy: -0.961 local terms energy: -305.255654 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -74.734 Dist. restrs. and SS energy: 7.331 (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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -996.117364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.117364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.406574 (E_RNA) where: Base-Base interactions energy: -735.407 where: short stacking energy: -291.436 Base-Backbone interact. energy: -1.322 local terms energy: -261.677849 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -68.026 Dist. restrs. and SS energy: 2.289 (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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1444.811779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.811779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.956683 (E_RNA) where: Base-Base interactions energy: -1025.286 where: short stacking energy: -431.612 Base-Backbone interact. energy: 1.683 local terms energy: -421.353649 where: bonds (distance) C4'-P energy: -74.247 bonds (distance) P-C4' energy: -68.457 flat angles C4'-P-C4' energy: -86.253 flat angles P-C4'-P energy: -62.318 tors. eta vs tors. theta energy: -130.078 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1389.391914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.391914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.113552 (E_RNA) where: Base-Base interactions energy: -993.672 where: short stacking energy: -416.459 Base-Backbone interact. energy: -2.176 local terms energy: -394.266286 where: bonds (distance) C4'-P energy: -62.903 bonds (distance) P-C4' energy: -76.337 flat angles C4'-P-C4' energy: -78.035 flat angles P-C4'-P energy: -64.175 tors. eta vs tors. theta energy: -112.816 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: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1363.976299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.976299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.347701 (E_RNA) where: Base-Base interactions energy: -955.902 where: short stacking energy: -421.581 Base-Backbone interact. energy: 1.899 local terms energy: -410.344994 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -85.982 flat angles P-C4'-P energy: -59.988 tors. eta vs tors. theta energy: -120.344 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1350.101922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.101922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.764717 (E_RNA) where: Base-Base interactions energy: -960.482 where: short stacking energy: -414.950 Base-Backbone interact. energy: -2.415 local terms energy: -387.868418 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -74.087 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -114.151 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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1332.276618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.276618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.693598 (E_RNA) where: Base-Base interactions energy: -944.776 where: short stacking energy: -411.100 Base-Backbone interact. energy: -1.620 local terms energy: -387.297363 where: bonds (distance) C4'-P energy: -61.469 bonds (distance) P-C4' energy: -66.491 flat angles C4'-P-C4' energy: -86.766 flat angles P-C4'-P energy: -51.971 tors. eta vs tors. theta energy: -120.601 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: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1211.611409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.611409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.848285 (E_RNA) where: Base-Base interactions energy: -845.503 where: short stacking energy: -359.923 Base-Backbone interact. energy: 1.785 local terms energy: -370.130377 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -70.238 flat angles C4'-P-C4' energy: -79.546 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -103.712 Dist. restrs. and SS energy: 2.237 (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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1163.746938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.746938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.876127 (E_RNA) where: Base-Base interactions energy: -814.121 where: short stacking energy: -320.071 Base-Backbone interact. energy: -1.097 local terms energy: -349.658384 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -75.322 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -97.294 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1199.970501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.970501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.968062 (E_RNA) where: Base-Base interactions energy: -855.731 where: short stacking energy: -341.580 Base-Backbone interact. energy: -0.885 local terms energy: -344.351966 where: bonds (distance) C4'-P energy: -62.090 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -75.636 flat angles P-C4'-P energy: -50.611 tors. eta vs tors. theta energy: -106.320 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1039.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.122059 (E_RNA) where: Base-Base interactions energy: -719.567 where: short stacking energy: -309.595 Base-Backbone interact. energy: -0.689 local terms energy: -323.865654 where: bonds (distance) C4'-P energy: -70.052 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -82.430 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1009.332905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.332905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.222938 (E_RNA) where: Base-Base interactions energy: -706.696 where: short stacking energy: -296.251 Base-Backbone interact. energy: 7.843 local terms energy: -315.369468 where: bonds (distance) C4'-P energy: -74.370 bonds (distance) P-C4' energy: -66.671 flat angles C4'-P-C4' energy: -73.272 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: 4.890 (S_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: 172 Temperature: 0.900000 Total energy: -1448.315911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.315911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.797332 (E_RNA) where: Base-Base interactions energy: -1010.087 where: short stacking energy: -437.256 Base-Backbone interact. energy: -2.295 local terms energy: -436.414730 where: bonds (distance) C4'-P energy: -81.043 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -64.282 tors. eta vs tors. theta energy: -131.697 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1426.179041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.179041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.722523 (E_RNA) where: Base-Base interactions energy: -1003.126 where: short stacking energy: -427.130 Base-Backbone interact. energy: -0.451 local terms energy: -423.145836 where: bonds (distance) C4'-P energy: -84.487 bonds (distance) P-C4' energy: -80.596 flat angles C4'-P-C4' energy: -81.467 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -122.747 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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1387.186937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.186937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.949483 (E_RNA) where: Base-Base interactions energy: -973.146 where: short stacking energy: -410.276 Base-Backbone interact. energy: -3.039 local terms energy: -411.764708 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -75.830 flat angles C4'-P-C4' energy: -87.661 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -114.899 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: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1373.122909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.122909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.629387 (E_RNA) where: Base-Base interactions energy: -986.871 where: short stacking energy: -436.526 Base-Backbone interact. energy: -1.546 local terms energy: -385.212239 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -89.391 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -126.237 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1305.472845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.472845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.994058 (E_RNA) where: Base-Base interactions energy: -918.767 where: short stacking energy: -391.835 Base-Backbone interact. energy: -0.329 local terms energy: -386.897782 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -74.097 flat angles C4'-P-C4' energy: -73.911 flat angles P-C4'-P energy: -68.373 tors. eta vs tors. theta energy: -111.585 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1194.056908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.056908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.623266 (E_RNA) where: Base-Base interactions energy: -841.378 where: short stacking energy: -344.878 Base-Backbone interact. energy: 1.531 local terms energy: -356.776498 where: bonds (distance) C4'-P energy: -67.049 bonds (distance) P-C4' energy: -77.502 flat angles C4'-P-C4' energy: -76.416 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -87.468 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1258.124359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.124359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.223402 (E_RNA) where: Base-Base interactions energy: -903.012 where: short stacking energy: -387.361 Base-Backbone interact. energy: -1.035 local terms energy: -355.176585 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -78.323 flat angles P-C4'-P energy: -51.090 tors. eta vs tors. theta energy: -112.308 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1164.894735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.894735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.621126 (E_RNA) where: Base-Base interactions energy: -812.743 where: short stacking energy: -340.353 Base-Backbone interact. energy: -0.740 local terms energy: -353.138614 where: bonds (distance) C4'-P energy: -63.009 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -78.271 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -99.726 Dist. restrs. and SS energy: 1.726 (S_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: -1000.381830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.381830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.476922 (E_RNA) where: Base-Base interactions energy: -703.192 where: short stacking energy: -284.601 Base-Backbone interact. energy: -1.612 local terms energy: -296.672866 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -70.697 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1012.423162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.423162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.508847 (E_RNA) where: Base-Base interactions energy: -726.342 where: short stacking energy: -278.088 Base-Backbone interact. energy: 0.553 local terms energy: -294.719572 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 8.086 (S_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: 173 Temperature: 0.900000 Total energy: -1437.575238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.575238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.453349 (E_RNA) where: Base-Base interactions energy: -1006.486 where: short stacking energy: -429.489 Base-Backbone interact. energy: 0.734 local terms energy: -432.701594 where: bonds (distance) C4'-P energy: -78.168 bonds (distance) P-C4' energy: -78.220 flat angles C4'-P-C4' energy: -87.827 flat angles P-C4'-P energy: -62.653 tors. eta vs tors. theta energy: -125.834 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1399.262458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.262458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.011458 (E_RNA) where: Base-Base interactions energy: -994.208 where: short stacking energy: -406.430 Base-Backbone interact. energy: -1.982 local terms energy: -403.821467 where: bonds (distance) C4'-P energy: -73.063 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -82.512 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -118.337 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1379.254492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.254492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.806749 (E_RNA) where: Base-Base interactions energy: -990.434 where: short stacking energy: -415.185 Base-Backbone interact. energy: 0.263 local terms energy: -389.635358 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -88.409 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -116.322 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1356.182553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.182553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.842690 (E_RNA) where: Base-Base interactions energy: -962.202 where: short stacking energy: -397.942 Base-Backbone interact. energy: 2.379 local terms energy: -397.019077 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -70.956 flat angles C4'-P-C4' energy: -90.735 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -112.084 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: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1311.868897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.868897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.540443 (E_RNA) where: Base-Base interactions energy: -951.952 where: short stacking energy: -397.147 Base-Backbone interact. energy: 0.386 local terms energy: -360.974216 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -80.595 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -113.715 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1265.778143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.778143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.207218 (E_RNA) where: Base-Base interactions energy: -896.687 where: short stacking energy: -381.267 Base-Backbone interact. energy: -0.922 local terms energy: -369.598308 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -73.686 flat angles C4'-P-C4' energy: -76.771 flat angles P-C4'-P energy: -56.410 tors. eta vs tors. theta energy: -111.296 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1197.019029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.019029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.057632 (E_RNA) where: Base-Base interactions energy: -854.123 where: short stacking energy: -345.285 Base-Backbone interact. energy: 1.521 local terms energy: -349.455610 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -72.572 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -95.075 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1106.622398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.622398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.311228 (E_RNA) where: Base-Base interactions energy: -786.795 where: short stacking energy: -335.176 Base-Backbone interact. energy: -0.094 local terms energy: -330.423006 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -73.499 flat angles C4'-P-C4' energy: -72.681 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -85.917 Dist. restrs. and SS energy: 10.689 (S_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: 173 Temperature: 1.300000 Total energy: -991.016520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.016520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.952555 (E_RNA) where: Base-Base interactions energy: -662.970 where: short stacking energy: -271.923 Base-Backbone interact. energy: -2.391 local terms energy: -326.591502 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -76.081 flat angles C4'-P-C4' energy: -76.680 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -68.653 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: 173 Temperature: 1.350000 Total energy: -1010.579899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.579899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.313766 (E_RNA) where: Base-Base interactions energy: -697.028 where: short stacking energy: -296.268 Base-Backbone interact. energy: 2.159 local terms energy: -320.444963 where: bonds (distance) C4'-P energy: -66.084 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -65.326 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -81.772 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: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1465.701834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.701834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.075768 (E_RNA) where: Base-Base interactions energy: -1028.093 where: short stacking energy: -429.111 Base-Backbone interact. energy: -2.245 local terms energy: -435.737990 where: bonds (distance) C4'-P energy: -76.266 bonds (distance) P-C4' energy: -77.559 flat angles C4'-P-C4' energy: -93.208 flat angles P-C4'-P energy: -65.423 tors. eta vs tors. theta energy: -123.282 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: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1410.134184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.134184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.555444 (E_RNA) where: Base-Base interactions energy: -980.877 where: short stacking energy: -420.299 Base-Backbone interact. energy: -1.511 local terms energy: -428.167536 where: bonds (distance) C4'-P energy: -84.856 bonds (distance) P-C4' energy: -81.445 flat angles C4'-P-C4' energy: -83.410 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -117.921 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1369.255146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.255146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.449266 (E_RNA) where: Base-Base interactions energy: -959.648 where: short stacking energy: -416.418 Base-Backbone interact. energy: 0.537 local terms energy: -410.338661 where: bonds (distance) C4'-P energy: -80.571 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -81.694 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -123.119 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1347.965578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.965578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.352070 (E_RNA) where: Base-Base interactions energy: -965.817 where: short stacking energy: -423.982 Base-Backbone interact. energy: -0.147 local terms energy: -382.388109 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -83.751 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -118.661 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1306.640208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.640208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.994228 (E_RNA) where: Base-Base interactions energy: -918.154 where: short stacking energy: -384.678 Base-Backbone interact. energy: -1.189 local terms energy: -387.651525 where: bonds (distance) C4'-P energy: -75.128 bonds (distance) P-C4' energy: -63.550 flat angles C4'-P-C4' energy: -84.725 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -108.016 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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1284.055424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.055424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.961849 (E_RNA) where: Base-Base interactions energy: -893.544 where: short stacking energy: -367.245 Base-Backbone interact. energy: -1.702 local terms energy: -389.715852 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -84.902 flat angles C4'-P-C4' energy: -81.445 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -101.667 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1177.459702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.459702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.742963 (E_RNA) where: Base-Base interactions energy: -827.640 where: short stacking energy: -346.736 Base-Backbone interact. energy: -2.306 local terms energy: -348.796241 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -105.774 Dist. restrs. and SS energy: 1.283 (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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1152.301730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.301730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.765411 (E_RNA) where: Base-Base interactions energy: -829.194 where: short stacking energy: -333.746 Base-Backbone interact. energy: -0.499 local terms energy: -325.072103 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -65.760 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -89.848 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1023.266440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.266440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.018882 (E_RNA) where: Base-Base interactions energy: -738.799 where: short stacking energy: -290.342 Base-Backbone interact. energy: -1.346 local terms energy: -287.874280 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -74.851 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -966.146807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.146807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.919544 (E_RNA) where: Base-Base interactions energy: -674.179 where: short stacking energy: -286.643 Base-Backbone interact. energy: 1.095 local terms energy: -294.835109 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: 1.773 (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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1463.650959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.650959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.346985 (E_RNA) where: Base-Base interactions energy: -1028.634 where: short stacking energy: -455.140 Base-Backbone interact. energy: -0.520 local terms energy: -435.192470 where: bonds (distance) C4'-P energy: -73.894 bonds (distance) P-C4' energy: -71.977 flat angles C4'-P-C4' energy: -92.677 flat angles P-C4'-P energy: -58.599 tors. eta vs tors. theta energy: -138.046 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1408.434105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.434105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.346508 (E_RNA) where: Base-Base interactions energy: -996.461 where: short stacking energy: -419.880 Base-Backbone interact. energy: -1.301 local terms energy: -411.584834 where: bonds (distance) C4'-P energy: -74.087 bonds (distance) P-C4' energy: -72.388 flat angles C4'-P-C4' energy: -87.818 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -124.543 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1404.645147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.645147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.463993 (E_RNA) where: Base-Base interactions energy: -981.229 where: short stacking energy: -438.052 Base-Backbone interact. energy: -1.148 local terms energy: -423.086807 where: bonds (distance) C4'-P energy: -73.871 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -95.225 flat angles P-C4'-P energy: -50.839 tors. eta vs tors. theta energy: -133.576 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1335.168403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.168403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.664303 (E_RNA) where: Base-Base interactions energy: -934.567 where: short stacking energy: -407.331 Base-Backbone interact. energy: 0.008 local terms energy: -401.105271 where: bonds (distance) C4'-P energy: -79.555 bonds (distance) P-C4' energy: -69.228 flat angles C4'-P-C4' energy: -86.167 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -118.613 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1291.823597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.823597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.824312 (E_RNA) where: Base-Base interactions energy: -928.218 where: short stacking energy: -365.012 Base-Backbone interact. energy: -1.040 local terms energy: -363.566140 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -64.929 flat angles C4'-P-C4' energy: -82.796 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -99.058 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1247.326777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.326777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.659213 (E_RNA) where: Base-Base interactions energy: -862.231 where: short stacking energy: -366.741 Base-Backbone interact. energy: -0.928 local terms energy: -384.500152 where: bonds (distance) C4'-P energy: -64.511 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -80.988 flat angles P-C4'-P energy: -54.247 tors. eta vs tors. theta energy: -110.769 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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1224.998327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.998327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.678869 (E_RNA) where: Base-Base interactions energy: -856.108 where: short stacking energy: -358.832 Base-Backbone interact. energy: -1.696 local terms energy: -370.874761 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -71.171 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -110.164 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1132.790553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.790553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.202501 (E_RNA) where: Base-Base interactions energy: -789.091 where: short stacking energy: -329.893 Base-Backbone interact. energy: 1.749 local terms energy: -348.860600 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -95.156 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1093.203167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.203167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.870773 (E_RNA) where: Base-Base interactions energy: -749.712 where: short stacking energy: -312.422 Base-Backbone interact. energy: 0.133 local terms energy: -348.291794 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -71.696 flat angles C4'-P-C4' energy: -74.070 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -999.384409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.384409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.428429 (E_RNA) where: Base-Base interactions energy: -693.013 where: short stacking energy: -293.223 Base-Backbone interact. energy: 0.741 local terms energy: -308.156047 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -72.649 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -78.600 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1453.944610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.944610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.428289 (E_RNA) where: Base-Base interactions energy: -1022.901 where: short stacking energy: -443.797 Base-Backbone interact. energy: -2.037 local terms energy: -429.489911 where: bonds (distance) C4'-P energy: -77.797 bonds (distance) P-C4' energy: -80.364 flat angles C4'-P-C4' energy: -84.399 flat angles P-C4'-P energy: -57.368 tors. eta vs tors. theta energy: -129.561 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1422.864929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.864929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.443903 (E_RNA) where: Base-Base interactions energy: -1000.413 where: short stacking energy: -433.671 Base-Backbone interact. energy: -1.885 local terms energy: -421.146430 where: bonds (distance) C4'-P energy: -66.192 bonds (distance) P-C4' energy: -75.233 flat angles C4'-P-C4' energy: -91.766 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -131.641 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: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1373.228648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.228648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.785441 (E_RNA) where: Base-Base interactions energy: -962.506 where: short stacking energy: -430.397 Base-Backbone interact. energy: -1.486 local terms energy: -410.793666 where: bonds (distance) C4'-P energy: -74.096 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -86.429 flat angles P-C4'-P energy: -62.350 tors. eta vs tors. theta energy: -126.641 Dist. restrs. and SS energy: 1.557 (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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1342.150891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.150891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.912454 (E_RNA) where: Base-Base interactions energy: -956.640 where: short stacking energy: -406.030 Base-Backbone interact. energy: -1.542 local terms energy: -384.730281 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -73.944 flat angles C4'-P-C4' energy: -81.565 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -120.258 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1304.207602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.207602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.489351 (E_RNA) where: Base-Base interactions energy: -922.002 where: short stacking energy: -374.280 Base-Backbone interact. energy: -1.855 local terms energy: -380.632278 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -84.283 flat angles P-C4'-P energy: -63.040 tors. eta vs tors. theta energy: -109.866 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1263.229758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.229758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.039179 (E_RNA) where: Base-Base interactions energy: -889.437 where: short stacking energy: -382.608 Base-Backbone interact. energy: -0.779 local terms energy: -373.822332 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -74.303 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -108.029 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1232.638610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.638610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.527020 (E_RNA) where: Base-Base interactions energy: -877.844 where: short stacking energy: -358.757 Base-Backbone interact. energy: -0.158 local terms energy: -365.525475 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -70.098 flat angles C4'-P-C4' energy: -78.550 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -116.891 Dist. restrs. and SS energy: 10.888 (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: 176 Temperature: 1.250000 Total energy: -1123.014494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.014494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.662765 (E_RNA) where: Base-Base interactions energy: -791.325 where: short stacking energy: -344.071 Base-Backbone interact. energy: -0.755 local terms energy: -333.583084 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -78.087 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -98.191 Dist. restrs. and SS energy: 2.648 (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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1033.516164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.516164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.780422 (E_RNA) where: Base-Base interactions energy: -723.034 where: short stacking energy: -296.920 Base-Backbone interact. energy: 0.543 local terms energy: -318.289484 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -76.012 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -87.238 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1010.811398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.811398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.497621 (E_RNA) where: Base-Base interactions energy: -730.536 where: short stacking energy: -298.955 Base-Backbone interact. energy: -2.243 local terms energy: -278.718272 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -74.544 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1438.538972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.538972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.919809 (E_RNA) where: Base-Base interactions energy: -1012.697 where: short stacking energy: -439.358 Base-Backbone interact. energy: -3.314 local terms energy: -422.908431 where: bonds (distance) C4'-P energy: -77.012 bonds (distance) P-C4' energy: -62.506 flat angles C4'-P-C4' energy: -88.011 flat angles P-C4'-P energy: -62.006 tors. eta vs tors. theta energy: -133.372 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1427.325496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.325496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.524013 (E_RNA) where: Base-Base interactions energy: -999.698 where: short stacking energy: -419.489 Base-Backbone interact. energy: -2.028 local terms energy: -425.798345 where: bonds (distance) C4'-P energy: -68.307 bonds (distance) P-C4' energy: -76.599 flat angles C4'-P-C4' energy: -87.390 flat angles P-C4'-P energy: -66.334 tors. eta vs tors. theta energy: -127.169 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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1362.097386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.097386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.567757 (E_RNA) where: Base-Base interactions energy: -956.474 where: short stacking energy: -434.584 Base-Backbone interact. energy: 3.637 local terms energy: -410.730517 where: bonds (distance) C4'-P energy: -67.814 bonds (distance) P-C4' energy: -83.632 flat angles C4'-P-C4' energy: -83.906 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -121.836 Dist. restrs. and SS energy: 1.470 (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: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1362.672218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.672218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.629531 (E_RNA) where: Base-Base interactions energy: -957.585 where: short stacking energy: -412.772 Base-Backbone interact. energy: -1.917 local terms energy: -404.127416 where: bonds (distance) C4'-P energy: -75.537 bonds (distance) P-C4' energy: -74.905 flat angles C4'-P-C4' energy: -87.851 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -115.443 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1287.551170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.551170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.165216 (E_RNA) where: Base-Base interactions energy: -904.011 where: short stacking energy: -387.309 Base-Backbone interact. energy: -0.145 local terms energy: -384.008861 where: bonds (distance) C4'-P energy: -72.115 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -79.577 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -114.051 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: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1259.842713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.842713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.581152 (E_RNA) where: Base-Base interactions energy: -910.322 where: short stacking energy: -387.368 Base-Backbone interact. energy: -0.138 local terms energy: -350.120215 where: bonds (distance) C4'-P energy: -60.309 bonds (distance) P-C4' energy: -73.009 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -105.410 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1181.856445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.856445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.331719 (E_RNA) where: Base-Base interactions energy: -829.805 where: short stacking energy: -343.635 Base-Backbone interact. energy: -0.580 local terms energy: -353.946761 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -71.996 flat angles C4'-P-C4' energy: -74.825 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -100.026 Dist. restrs. and SS energy: 2.475 (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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1138.434818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.434818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.902633 (E_RNA) where: Base-Base interactions energy: -803.829 where: short stacking energy: -327.618 Base-Backbone interact. energy: 9.125 local terms energy: -350.198211 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -68.722 flat angles C4'-P-C4' energy: -78.845 flat angles P-C4'-P energy: -50.592 tors. eta vs tors. theta energy: -85.611 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1014.413787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.413787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.795535 (E_RNA) where: Base-Base interactions energy: -717.803 where: short stacking energy: -290.085 Base-Backbone interact. energy: -0.113 local terms energy: -306.879742 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -84.161 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -70.857 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1011.239679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.239679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.817461 (E_RNA) where: Base-Base interactions energy: -695.911 where: short stacking energy: -275.863 Base-Backbone interact. energy: -1.377 local terms energy: -315.529449 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -65.549 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -68.544 Dist. restrs. and SS energy: 1.578 (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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1449.325923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.325923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.474129 (E_RNA) where: Base-Base interactions energy: -1036.440 where: short stacking energy: -447.137 Base-Backbone interact. energy: 0.500 local terms energy: -413.534369 where: bonds (distance) C4'-P energy: -70.870 bonds (distance) P-C4' energy: -71.709 flat angles C4'-P-C4' energy: -82.624 flat angles P-C4'-P energy: -66.027 tors. eta vs tors. theta energy: -122.305 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1404.084013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.084013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.745536 (E_RNA) where: Base-Base interactions energy: -979.723 where: short stacking energy: -406.525 Base-Backbone interact. energy: -1.642 local terms energy: -423.381248 where: bonds (distance) C4'-P energy: -77.375 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -95.784 flat angles P-C4'-P energy: -56.045 tors. eta vs tors. theta energy: -124.969 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: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1348.331094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.331094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.177925 (E_RNA) where: Base-Base interactions energy: -951.513 where: short stacking energy: -412.954 Base-Backbone interact. energy: -2.456 local terms energy: -395.208835 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -80.003 flat angles P-C4'-P energy: -62.679 tors. eta vs tors. theta energy: -123.675 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: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1342.400851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.400851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.991581 (E_RNA) where: Base-Base interactions energy: -931.755 where: short stacking energy: -405.506 Base-Backbone interact. energy: -1.971 local terms energy: -409.265419 where: bonds (distance) C4'-P energy: -72.055 bonds (distance) P-C4' energy: -72.180 flat angles C4'-P-C4' energy: -87.667 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -120.800 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1314.100100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.100100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.461916 (E_RNA) where: Base-Base interactions energy: -926.292 where: short stacking energy: -396.425 Base-Backbone interact. energy: -0.178 local terms energy: -387.992038 where: bonds (distance) C4'-P energy: -60.854 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -78.760 flat angles P-C4'-P energy: -53.806 tors. eta vs tors. theta energy: -126.723 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: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1270.756919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.756919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.173688 (E_RNA) where: Base-Base interactions energy: -893.058 where: short stacking energy: -382.621 Base-Backbone interact. energy: -0.321 local terms energy: -377.794170 where: bonds (distance) C4'-P energy: -64.435 bonds (distance) P-C4' energy: -76.174 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -114.365 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: 178 Temperature: 1.200000 Total energy: -1240.374843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.374843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.970046 (E_RNA) where: Base-Base interactions energy: -871.497 where: short stacking energy: -365.428 Base-Backbone interact. energy: 2.164 local terms energy: -373.636482 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -70.488 flat angles C4'-P-C4' energy: -83.231 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -109.381 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. 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: -1117.529522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.529522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.256938 (E_RNA) where: Base-Base interactions energy: -776.293 where: short stacking energy: -323.371 Base-Backbone interact. energy: -0.212 local terms energy: -343.751840 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -82.171 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -90.151 Dist. restrs. and SS energy: 2.727 (S_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: -1072.251131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.251131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.252461 (E_RNA) where: Base-Base interactions energy: -759.551 where: short stacking energy: -328.576 Base-Backbone interact. energy: -0.115 local terms energy: -313.586556 where: bonds (distance) C4'-P energy: -58.168 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -72.065 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -86.145 Dist. restrs. and SS energy: 1.001 (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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -973.383420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.383420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.337823 (E_RNA) where: Base-Base interactions energy: -697.880 where: short stacking energy: -288.090 Base-Backbone interact. energy: -0.275 local terms energy: -280.182556 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -66.947 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1466.358304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.358304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.695014 (E_RNA) where: Base-Base interactions energy: -1019.431 where: short stacking energy: -439.132 Base-Backbone interact. energy: -2.110 local terms energy: -445.153654 where: bonds (distance) C4'-P energy: -74.542 bonds (distance) P-C4' energy: -86.030 flat angles C4'-P-C4' energy: -87.428 flat angles P-C4'-P energy: -62.464 tors. eta vs tors. theta energy: -134.690 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1404.968627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.968627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.518999 (E_RNA) where: Base-Base interactions energy: -972.094 where: short stacking energy: -414.053 Base-Backbone interact. energy: -2.194 local terms energy: -431.230547 where: bonds (distance) C4'-P energy: -75.601 bonds (distance) P-C4' energy: -78.623 flat angles C4'-P-C4' energy: -87.110 flat angles P-C4'-P energy: -66.606 tors. eta vs tors. theta energy: -123.291 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: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1359.103274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.103274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.084424 (E_RNA) where: Base-Base interactions energy: -961.015 where: short stacking energy: -406.919 Base-Backbone interact. energy: -0.528 local terms energy: -398.540476 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -73.939 flat angles C4'-P-C4' energy: -90.438 flat angles P-C4'-P energy: -60.157 tors. eta vs tors. theta energy: -113.787 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1349.457997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.457997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.865404 (E_RNA) where: Base-Base interactions energy: -937.717 where: short stacking energy: -405.140 Base-Backbone interact. energy: -1.535 local terms energy: -410.612559 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -89.068 flat angles P-C4'-P energy: -55.977 tors. eta vs tors. theta energy: -121.780 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: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1265.261687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.261687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.089789 (E_RNA) where: Base-Base interactions energy: -899.910 where: short stacking energy: -385.572 Base-Backbone interact. energy: 0.584 local terms energy: -366.763491 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -80.677 flat angles P-C4'-P energy: -51.895 tors. eta vs tors. theta energy: -109.180 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1240.365034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.365034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.102880 (E_RNA) where: Base-Base interactions energy: -881.709 where: short stacking energy: -386.416 Base-Backbone interact. energy: -0.598 local terms energy: -358.796553 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -65.777 flat angles C4'-P-C4' energy: -77.676 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -107.175 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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1212.835703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.835703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.467777 (E_RNA) where: Base-Base interactions energy: -870.807 where: short stacking energy: -341.766 Base-Backbone interact. energy: -0.009 local terms energy: -343.651187 where: bonds (distance) C4'-P energy: -68.627 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -72.094 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -99.720 Dist. restrs. and SS energy: 1.632 (S_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: 179 Temperature: 1.250000 Total energy: -1086.308482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.308482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.308885 (E_RNA) where: Base-Base interactions energy: -762.743 where: short stacking energy: -308.943 Base-Backbone interact. energy: -1.364 local terms energy: -323.201879 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -78.173 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -86.391 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1070.473709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.473709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.789848 (E_RNA) where: Base-Base interactions energy: -761.002 where: short stacking energy: -314.932 Base-Backbone interact. energy: -0.102 local terms energy: -311.686653 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 2.316 (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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -949.666682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.666682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.553709 (E_RNA) where: Base-Base interactions energy: -665.173 where: short stacking energy: -270.837 Base-Backbone interact. energy: -1.515 local terms energy: -291.866203 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -75.405 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -71.232 Dist. restrs. and SS energy: 8.887 (S_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: 180 Temperature: 0.900000 Total energy: -1448.205888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.205888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.532960 (E_RNA) where: Base-Base interactions energy: -1022.778 where: short stacking energy: -441.991 Base-Backbone interact. energy: -1.778 local terms energy: -423.976445 where: bonds (distance) C4'-P energy: -73.031 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -89.492 flat angles P-C4'-P energy: -64.978 tors. eta vs tors. theta energy: -125.261 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1419.432194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.432194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.824641 (E_RNA) where: Base-Base interactions energy: -998.626 where: short stacking energy: -418.385 Base-Backbone interact. energy: -0.287 local terms energy: -420.911291 where: bonds (distance) C4'-P energy: -77.827 bonds (distance) P-C4' energy: -76.069 flat angles C4'-P-C4' energy: -85.056 flat angles P-C4'-P energy: -63.387 tors. eta vs tors. theta energy: -118.571 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: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1367.753033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.753033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.361983 (E_RNA) where: Base-Base interactions energy: -973.116 where: short stacking energy: -407.142 Base-Backbone interact. energy: -1.456 local terms energy: -393.789550 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -78.565 flat angles C4'-P-C4' energy: -80.366 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -117.413 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: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1332.639967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.639967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.280289 (E_RNA) where: Base-Base interactions energy: -929.233 where: short stacking energy: -391.385 Base-Backbone interact. energy: 1.308 local terms energy: -405.354339 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -72.575 flat angles C4'-P-C4' energy: -89.201 flat angles P-C4'-P energy: -62.663 tors. eta vs tors. theta energy: -114.120 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1269.744619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.744619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.699142 (E_RNA) where: Base-Base interactions energy: -869.369 where: short stacking energy: -399.602 Base-Backbone interact. energy: -0.792 local terms energy: -400.538004 where: bonds (distance) C4'-P energy: -68.111 bonds (distance) P-C4' energy: -69.068 flat angles C4'-P-C4' energy: -84.325 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -114.619 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: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1268.116388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.116388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.759853 (E_RNA) where: Base-Base interactions energy: -899.524 where: short stacking energy: -390.008 Base-Backbone interact. energy: -0.013 local terms energy: -370.223288 where: bonds (distance) C4'-P energy: -68.301 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -72.852 flat angles P-C4'-P energy: -52.013 tors. eta vs tors. theta energy: -116.182 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1207.383070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.383070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.647405 (E_RNA) where: Base-Base interactions energy: -880.638 where: short stacking energy: -370.461 Base-Backbone interact. energy: 4.206 local terms energy: -336.215628 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -106.193 Dist. restrs. and SS energy: 5.264 (S_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: 180 Temperature: 1.250000 Total energy: -1063.107631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.107631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.566446 (E_RNA) where: Base-Base interactions energy: -759.063 where: short stacking energy: -299.559 Base-Backbone interact. energy: 2.520 local terms energy: -307.023979 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -72.332 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1057.893643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.893643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.881659 (E_RNA) where: Base-Base interactions energy: -748.079 where: short stacking energy: -307.285 Base-Backbone interact. energy: -3.805 local terms energy: -307.997674 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -84.834 Dist. restrs. and SS energy: 1.988 (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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -878.294929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.294929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.431109 (E_RNA) where: Base-Base interactions energy: -612.775 where: short stacking energy: -245.214 Base-Backbone interact. energy: 4.479 local terms energy: -278.134962 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 8.136 (S_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: 181 Temperature: 0.900000 Total energy: -1460.034979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.034979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.814260 (E_RNA) where: Base-Base interactions energy: -1024.215 where: short stacking energy: -450.120 Base-Backbone interact. energy: -1.059 local terms energy: -435.540305 where: bonds (distance) C4'-P energy: -70.751 bonds (distance) P-C4' energy: -77.676 flat angles C4'-P-C4' energy: -90.330 flat angles P-C4'-P energy: -67.490 tors. eta vs tors. theta energy: -129.293 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1425.559856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.559856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.810650 (E_RNA) where: Base-Base interactions energy: -996.384 where: short stacking energy: -433.686 Base-Backbone interact. energy: -1.221 local terms energy: -428.205509 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -82.901 flat angles C4'-P-C4' energy: -84.353 flat angles P-C4'-P energy: -62.975 tors. eta vs tors. theta energy: -131.425 Dist. restrs. and SS energy: 0.251 (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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1344.559187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.559187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.679607 (E_RNA) where: Base-Base interactions energy: -951.457 where: short stacking energy: -408.310 Base-Backbone interact. energy: 0.714 local terms energy: -394.936428 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -64.321 flat angles C4'-P-C4' energy: -87.846 flat angles P-C4'-P energy: -64.206 tors. eta vs tors. theta energy: -116.066 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1328.395684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.395684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.052184 (E_RNA) where: Base-Base interactions energy: -941.211 where: short stacking energy: -406.517 Base-Backbone interact. energy: -0.907 local terms energy: -386.933440 where: bonds (distance) C4'-P energy: -68.636 bonds (distance) P-C4' energy: -69.110 flat angles C4'-P-C4' energy: -79.931 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -117.314 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: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1283.942603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.942603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.735560 (E_RNA) where: Base-Base interactions energy: -933.879 where: short stacking energy: -396.436 Base-Backbone interact. energy: -1.842 local terms energy: -349.015367 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -76.289 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -107.648 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1277.369149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.369149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.831079 (E_RNA) where: Base-Base interactions energy: -912.698 where: short stacking energy: -379.967 Base-Backbone interact. energy: -1.128 local terms energy: -365.005074 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -81.311 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -116.429 Dist. restrs. and SS energy: 1.462 (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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1210.268697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.268697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.933033 (E_RNA) where: Base-Base interactions energy: -859.683 where: short stacking energy: -363.630 Base-Backbone interact. energy: 0.647 local terms energy: -353.897051 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -65.645 flat angles C4'-P-C4' energy: -80.443 flat angles P-C4'-P energy: -54.108 tors. eta vs tors. theta energy: -106.054 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. 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: -1045.109682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.109682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.293850 (E_RNA) where: Base-Base interactions energy: -726.808 where: short stacking energy: -298.040 Base-Backbone interact. energy: 3.090 local terms energy: -333.575259 where: bonds (distance) C4'-P energy: -72.169 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -87.180 Dist. restrs. and SS energy: 12.184 (S_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: -1022.375954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.375954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.952498 (E_RNA) where: Base-Base interactions energy: -708.712 where: short stacking energy: -301.687 Base-Backbone interact. energy: 2.724 local terms energy: -316.964561 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -67.507 flat angles C4'-P-C4' energy: -75.437 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -62.608 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -945.752267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.752267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.366909 (E_RNA) where: Base-Base interactions energy: -659.778 where: short stacking energy: -260.799 Base-Backbone interact. energy: -0.538 local terms energy: -289.051547 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1465.442851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.442851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.964990 (E_RNA) where: Base-Base interactions energy: -1041.037 where: short stacking energy: -430.596 Base-Backbone interact. energy: -2.317 local terms energy: -422.610259 where: bonds (distance) C4'-P energy: -72.827 bonds (distance) P-C4' energy: -77.440 flat angles C4'-P-C4' energy: -87.876 flat angles P-C4'-P energy: -59.031 tors. eta vs tors. theta energy: -125.436 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1424.995333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.995333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.321874 (E_RNA) where: Base-Base interactions energy: -998.230 where: short stacking energy: -441.772 Base-Backbone interact. energy: 2.379 local terms energy: -430.470705 where: bonds (distance) C4'-P energy: -74.152 bonds (distance) P-C4' energy: -79.926 flat angles C4'-P-C4' energy: -89.846 flat angles P-C4'-P energy: -56.952 tors. eta vs tors. theta energy: -129.595 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1374.731933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.731933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.162165 (E_RNA) where: Base-Base interactions energy: -963.256 where: short stacking energy: -409.799 Base-Backbone interact. energy: 1.879 local terms energy: -413.784952 where: bonds (distance) C4'-P energy: -75.120 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -83.316 flat angles P-C4'-P energy: -63.283 tors. eta vs tors. theta energy: -120.028 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1318.837028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.837028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.561408 (E_RNA) where: Base-Base interactions energy: -908.130 where: short stacking energy: -409.293 Base-Backbone interact. energy: -1.454 local terms energy: -409.978050 where: bonds (distance) C4'-P energy: -69.416 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -81.941 flat angles P-C4'-P energy: -59.529 tors. eta vs tors. theta energy: -126.310 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1298.967450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.967450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.933260 (E_RNA) where: Base-Base interactions energy: -901.900 where: short stacking energy: -368.581 Base-Backbone interact. energy: 1.955 local terms energy: -399.987456 where: bonds (distance) C4'-P energy: -68.795 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -87.160 flat angles P-C4'-P energy: -62.318 tors. eta vs tors. theta energy: -115.416 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1278.143209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.143209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.354049 (E_RNA) where: Base-Base interactions energy: -913.299 where: short stacking energy: -401.335 Base-Backbone interact. energy: -1.237 local terms energy: -364.818236 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -84.279 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -115.980 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: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1204.557760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.557760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.876987 (E_RNA) where: Base-Base interactions energy: -837.408 where: short stacking energy: -369.588 Base-Backbone interact. energy: -0.399 local terms energy: -369.069354 where: bonds (distance) C4'-P energy: -63.008 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -81.103 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -112.917 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. 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: -1089.837479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.837479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.779393 (E_RNA) where: Base-Base interactions energy: -762.031 where: short stacking energy: -313.912 Base-Backbone interact. energy: -2.130 local terms energy: -328.618909 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -76.279 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -82.201 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -970.135332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.135332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.864558 (E_RNA) where: Base-Base interactions energy: -691.836 where: short stacking energy: -276.486 Base-Backbone interact. energy: 0.693 local terms energy: -285.721447 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 6.729 (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: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1017.029864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.029864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.707394 (E_RNA) where: Base-Base interactions energy: -731.479 where: short stacking energy: -292.594 Base-Backbone interact. energy: 0.966 local terms energy: -287.193920 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -64.049 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1431.622783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.622783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.035659 (E_RNA) where: Base-Base interactions energy: -1000.313 where: short stacking energy: -427.302 Base-Backbone interact. energy: -1.733 local terms energy: -429.990110 where: bonds (distance) C4'-P energy: -75.861 bonds (distance) P-C4' energy: -83.846 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -62.139 tors. eta vs tors. theta energy: -125.690 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1423.360271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.360271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.814342 (E_RNA) where: Base-Base interactions energy: -994.584 where: short stacking energy: -449.817 Base-Backbone interact. energy: 4.809 local terms energy: -434.039298 where: bonds (distance) C4'-P energy: -74.663 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -94.332 flat angles P-C4'-P energy: -53.427 tors. eta vs tors. theta energy: -133.023 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1374.118119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.118119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.679656 (E_RNA) where: Base-Base interactions energy: -957.172 where: short stacking energy: -414.245 Base-Backbone interact. energy: 0.202 local terms energy: -417.709845 where: bonds (distance) C4'-P energy: -78.647 bonds (distance) P-C4' energy: -77.101 flat angles C4'-P-C4' energy: -87.795 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -121.905 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1314.978290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.978290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.868635 (E_RNA) where: Base-Base interactions energy: -917.084 where: short stacking energy: -382.203 Base-Backbone interact. energy: -0.831 local terms energy: -397.952881 where: bonds (distance) C4'-P energy: -69.549 bonds (distance) P-C4' energy: -64.322 flat angles C4'-P-C4' energy: -84.135 flat angles P-C4'-P energy: -62.830 tors. eta vs tors. theta energy: -117.117 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1314.441653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.441653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.996934 (E_RNA) where: Base-Base interactions energy: -905.851 where: short stacking energy: -388.441 Base-Backbone interact. energy: -2.296 local terms energy: -406.850616 where: bonds (distance) C4'-P energy: -70.496 bonds (distance) P-C4' energy: -68.842 flat angles C4'-P-C4' energy: -87.510 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -117.575 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1232.830476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.830476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.572102 (E_RNA) where: Base-Base interactions energy: -868.326 where: short stacking energy: -384.484 Base-Backbone interact. energy: 2.909 local terms energy: -370.154632 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -73.194 flat angles P-C4'-P energy: -56.358 tors. eta vs tors. theta energy: -106.848 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: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1239.178326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.178326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.869003 (E_RNA) where: Base-Base interactions energy: -876.011 where: short stacking energy: -350.658 Base-Backbone interact. energy: 0.906 local terms energy: -364.764093 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -73.199 flat angles C4'-P-C4' energy: -84.205 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -92.484 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1126.299156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.299156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.122079 (E_RNA) where: Base-Base interactions energy: -807.070 where: short stacking energy: -336.827 Base-Backbone interact. energy: -2.609 local terms energy: -318.443452 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -48.681 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 1.823 (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: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -985.606649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.606649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.756789 (E_RNA) where: Base-Base interactions energy: -690.921 where: short stacking energy: -295.054 Base-Backbone interact. energy: -1.875 local terms energy: -305.961346 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -65.822 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 13.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1086.245241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.245241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.609563 (E_RNA) where: Base-Base interactions energy: -760.599 where: short stacking energy: -302.186 Base-Backbone interact. energy: -0.960 local terms energy: -326.051198 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -77.021 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -82.401 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1438.112918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.112918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.545146 (E_RNA) where: Base-Base interactions energy: -1016.986 where: short stacking energy: -422.403 Base-Backbone interact. energy: -3.378 local terms energy: -418.180623 where: bonds (distance) C4'-P energy: -72.276 bonds (distance) P-C4' energy: -70.992 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -128.823 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1415.779546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.779546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.469736 (E_RNA) where: Base-Base interactions energy: -999.395 where: short stacking energy: -429.789 Base-Backbone interact. energy: -0.360 local terms energy: -416.714728 where: bonds (distance) C4'-P energy: -83.184 bonds (distance) P-C4' energy: -76.130 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -127.457 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1390.805031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.805031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.607016 (E_RNA) where: Base-Base interactions energy: -985.474 where: short stacking energy: -424.987 Base-Backbone interact. energy: 1.460 local terms energy: -407.593052 where: bonds (distance) C4'-P energy: -67.925 bonds (distance) P-C4' energy: -74.206 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -62.048 tors. eta vs tors. theta energy: -125.819 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1335.521480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.521480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.400623 (E_RNA) where: Base-Base interactions energy: -923.492 where: short stacking energy: -387.464 Base-Backbone interact. energy: -1.791 local terms energy: -411.118123 where: bonds (distance) C4'-P energy: -76.508 bonds (distance) P-C4' energy: -73.998 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -63.571 tors. eta vs tors. theta energy: -110.770 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1314.378591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.378591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.114368 (E_RNA) where: Base-Base interactions energy: -937.203 where: short stacking energy: -401.425 Base-Backbone interact. energy: -1.803 local terms energy: -376.108713 where: bonds (distance) C4'-P energy: -69.386 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -56.440 tors. eta vs tors. theta energy: -112.452 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1209.069402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.069402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.352864 (E_RNA) where: Base-Base interactions energy: -861.637 where: short stacking energy: -361.144 Base-Backbone interact. energy: 3.694 local terms energy: -353.409948 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -78.161 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -102.038 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1249.616037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.616037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.140881 (E_RNA) where: Base-Base interactions energy: -894.274 where: short stacking energy: -377.326 Base-Backbone interact. energy: -0.096 local terms energy: -356.771063 where: bonds (distance) C4'-P energy: -67.054 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -104.982 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1136.243216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.243216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.807588 (E_RNA) where: Base-Base interactions energy: -809.113 where: short stacking energy: -328.588 Base-Backbone interact. energy: -1.900 local terms energy: -326.794619 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -79.610 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -92.709 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -983.765980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.765980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.062072 (E_RNA) where: Base-Base interactions energy: -681.088 where: short stacking energy: -283.622 Base-Backbone interact. energy: 2.076 local terms energy: -315.050490 where: bonds (distance) C4'-P energy: -70.581 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 10.296 (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: 184 Temperature: 1.350000 Total energy: -1004.841429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.841429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.754208 (E_RNA) where: Base-Base interactions energy: -722.604 where: short stacking energy: -287.518 Base-Backbone interact. energy: 0.386 local terms energy: -284.536061 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -75.387 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1432.293728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.293728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.535815 (E_RNA) where: Base-Base interactions energy: -1006.435 where: short stacking energy: -420.348 Base-Backbone interact. energy: -1.166 local terms energy: -424.934250 where: bonds (distance) C4'-P energy: -71.645 bonds (distance) P-C4' energy: -76.939 flat angles C4'-P-C4' energy: -90.359 flat angles P-C4'-P energy: -65.946 tors. eta vs tors. theta energy: -120.045 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1413.063594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.063594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.767535 (E_RNA) where: Base-Base interactions energy: -988.106 where: short stacking energy: -437.485 Base-Backbone interact. energy: 0.192 local terms energy: -425.854026 where: bonds (distance) C4'-P energy: -70.016 bonds (distance) P-C4' energy: -79.571 flat angles C4'-P-C4' energy: -88.811 flat angles P-C4'-P energy: -58.925 tors. eta vs tors. theta energy: -128.530 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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1364.858387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.858387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.596830 (E_RNA) where: Base-Base interactions energy: -952.620 where: short stacking energy: -431.121 Base-Backbone interact. energy: -0.629 local terms energy: -412.348251 where: bonds (distance) C4'-P energy: -68.530 bonds (distance) P-C4' energy: -69.563 flat angles C4'-P-C4' energy: -88.863 flat angles P-C4'-P energy: -61.178 tors. eta vs tors. theta energy: -124.214 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1357.757622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.757622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.124365 (E_RNA) where: Base-Base interactions energy: -957.401 where: short stacking energy: -419.702 Base-Backbone interact. energy: -1.147 local terms energy: -400.577059 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -78.585 flat angles C4'-P-C4' energy: -89.864 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -123.909 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1312.495179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.495179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.839202 (E_RNA) where: Base-Base interactions energy: -934.071 where: short stacking energy: -387.497 Base-Backbone interact. energy: 3.078 local terms energy: -381.846164 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -71.808 flat angles C4'-P-C4' energy: -83.961 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -111.215 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1214.371759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.371759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.189290 (E_RNA) where: Base-Base interactions energy: -846.082 where: short stacking energy: -355.896 Base-Backbone interact. energy: -1.445 local terms energy: -367.662205 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -69.076 flat angles C4'-P-C4' energy: -80.646 flat angles P-C4'-P energy: -55.407 tors. eta vs tors. theta energy: -104.478 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1198.986593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.986593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.324181 (E_RNA) where: Base-Base interactions energy: -856.488 where: short stacking energy: -342.663 Base-Backbone interact. energy: 3.345 local terms energy: -348.180524 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -50.998 tors. eta vs tors. theta energy: -91.706 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1050.731351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.731351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.642377 (E_RNA) where: Base-Base interactions energy: -742.202 where: short stacking energy: -321.968 Base-Backbone interact. energy: 0.241 local terms energy: -315.680982 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -74.145 Dist. restrs. and SS energy: 6.911 (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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1041.797436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.797436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.725891 (E_RNA) where: Base-Base interactions energy: -751.386 where: short stacking energy: -296.920 Base-Backbone interact. energy: -2.957 local terms energy: -292.383463 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -64.180 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1014.314814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.314814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.401611 (E_RNA) where: Base-Base interactions energy: -719.079 where: short stacking energy: -281.768 Base-Backbone interact. energy: 1.030 local terms energy: -297.352202 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -80.247 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: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1447.308692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.308692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.989519 (E_RNA) where: Base-Base interactions energy: -1026.598 where: short stacking energy: -440.893 Base-Backbone interact. energy: -1.342 local terms energy: -420.049809 where: bonds (distance) C4'-P energy: -71.500 bonds (distance) P-C4' energy: -74.622 flat angles C4'-P-C4' energy: -89.745 flat angles P-C4'-P energy: -65.083 tors. eta vs tors. theta energy: -119.099 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1441.545150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.545150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.361624 (E_RNA) where: Base-Base interactions energy: -996.832 where: short stacking energy: -426.020 Base-Backbone interact. energy: -2.690 local terms energy: -442.839083 where: bonds (distance) C4'-P energy: -69.487 bonds (distance) P-C4' energy: -87.113 flat angles C4'-P-C4' energy: -87.491 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -135.045 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1384.088633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.088633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.522721 (E_RNA) where: Base-Base interactions energy: -969.270 where: short stacking energy: -434.319 Base-Backbone interact. energy: -0.412 local terms energy: -415.841035 where: bonds (distance) C4'-P energy: -71.736 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -82.384 flat angles P-C4'-P energy: -56.079 tors. eta vs tors. theta energy: -132.542 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: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1342.723094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.723094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.148963 (E_RNA) where: Base-Base interactions energy: -954.461 where: short stacking energy: -399.301 Base-Backbone interact. energy: -2.370 local terms energy: -387.318111 where: bonds (distance) C4'-P energy: -66.987 bonds (distance) P-C4' energy: -64.103 flat angles C4'-P-C4' energy: -82.334 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -113.531 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1306.763876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.763876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.568375 (E_RNA) where: Base-Base interactions energy: -937.878 where: short stacking energy: -396.985 Base-Backbone interact. energy: -1.937 local terms energy: -367.753138 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -79.542 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -119.645 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1254.709209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.709209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.446899 (E_RNA) where: Base-Base interactions energy: -891.398 where: short stacking energy: -373.593 Base-Backbone interact. energy: -1.359 local terms energy: -362.690302 where: bonds (distance) C4'-P energy: -70.527 bonds (distance) P-C4' energy: -68.272 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -97.731 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1183.931739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.931739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.213692 (E_RNA) where: Base-Base interactions energy: -837.977 where: short stacking energy: -373.051 Base-Backbone interact. energy: 4.218 local terms energy: -353.454248 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -72.135 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -100.218 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1067.228491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.228491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.747743 (E_RNA) where: Base-Base interactions energy: -757.831 where: short stacking energy: -317.643 Base-Backbone interact. energy: -2.108 local terms energy: -320.808080 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -91.459 Dist. restrs. and SS energy: 13.519 (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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1140.169177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.169177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.704845 (E_RNA) where: Base-Base interactions energy: -795.061 where: short stacking energy: -328.498 Base-Backbone interact. energy: -1.400 local terms energy: -344.243817 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -79.672 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -93.681 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: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1061.223071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.223071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.847775 (E_RNA) where: Base-Base interactions energy: -750.282 where: short stacking energy: -315.521 Base-Backbone interact. energy: 1.612 local terms energy: -319.177142 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -68.225 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -80.465 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1458.758406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.758406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.232546 (E_RNA) where: Base-Base interactions energy: -1018.937 where: short stacking energy: -441.263 Base-Backbone interact. energy: -1.235 local terms energy: -439.060367 where: bonds (distance) C4'-P energy: -76.266 bonds (distance) P-C4' energy: -76.088 flat angles C4'-P-C4' energy: -96.704 flat angles P-C4'-P energy: -61.936 tors. eta vs tors. theta energy: -128.067 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1428.124383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.124383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.473749 (E_RNA) where: Base-Base interactions energy: -997.299 where: short stacking energy: -447.800 Base-Backbone interact. energy: -2.581 local terms energy: -428.593885 where: bonds (distance) C4'-P energy: -73.769 bonds (distance) P-C4' energy: -77.113 flat angles C4'-P-C4' energy: -86.453 flat angles P-C4'-P energy: -59.169 tors. eta vs tors. theta energy: -132.090 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1369.486933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.486933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.755675 (E_RNA) where: Base-Base interactions energy: -976.318 where: short stacking energy: -432.852 Base-Backbone interact. energy: 1.413 local terms energy: -395.850062 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -63.733 flat angles C4'-P-C4' energy: -89.712 flat angles P-C4'-P energy: -58.527 tors. eta vs tors. theta energy: -120.152 Dist. restrs. and SS energy: 1.269 (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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1351.179790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.179790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.520295 (E_RNA) where: Base-Base interactions energy: -951.549 where: short stacking energy: -405.965 Base-Backbone interact. energy: -1.462 local terms energy: -398.509883 where: bonds (distance) C4'-P energy: -66.754 bonds (distance) P-C4' energy: -70.507 flat angles C4'-P-C4' energy: -86.551 flat angles P-C4'-P energy: -53.091 tors. eta vs tors. theta energy: -121.607 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1322.056385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.056385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.685425 (E_RNA) where: Base-Base interactions energy: -940.995 where: short stacking energy: -405.993 Base-Backbone interact. energy: -2.449 local terms energy: -379.241377 where: bonds (distance) C4'-P energy: -67.449 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -87.328 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -116.283 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1246.104278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.104278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.093692 (E_RNA) where: Base-Base interactions energy: -872.361 where: short stacking energy: -358.979 Base-Backbone interact. energy: -1.543 local terms energy: -373.189527 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -86.177 flat angles P-C4'-P energy: -59.432 tors. eta vs tors. theta energy: -107.835 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1135.540797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.540797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.722889 (E_RNA) where: Base-Base interactions energy: -789.502 where: short stacking energy: -337.150 Base-Backbone interact. energy: -2.267 local terms energy: -346.953335 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -53.322 tors. eta vs tors. theta energy: -92.631 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1153.800237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.800237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.822430 (E_RNA) where: Base-Base interactions energy: -810.414 where: short stacking energy: -333.656 Base-Backbone interact. energy: -0.618 local terms energy: -343.789862 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -105.136 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: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1068.156220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.156220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.649171 (E_RNA) where: Base-Base interactions energy: -761.030 where: short stacking energy: -300.322 Base-Backbone interact. energy: -0.002 local terms energy: -312.617279 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -79.255 Dist. restrs. and SS energy: 5.493 (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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1063.484179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.484179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.359021 (E_RNA) where: Base-Base interactions energy: -756.128 where: short stacking energy: -325.581 Base-Backbone interact. energy: 5.487 local terms energy: -314.717466 where: bonds (distance) C4'-P energy: -73.319 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -83.817 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: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1446.862968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.862968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.397667 (E_RNA) where: Base-Base interactions energy: -1023.910 where: short stacking energy: -436.841 Base-Backbone interact. energy: -0.651 local terms energy: -422.836343 where: bonds (distance) C4'-P energy: -78.383 bonds (distance) P-C4' energy: -71.703 flat angles C4'-P-C4' energy: -81.868 flat angles P-C4'-P energy: -60.921 tors. eta vs tors. theta energy: -129.961 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1407.800366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.800366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.405712 (E_RNA) where: Base-Base interactions energy: -982.849 where: short stacking energy: -425.194 Base-Backbone interact. energy: -1.456 local terms energy: -424.100736 where: bonds (distance) C4'-P energy: -77.844 bonds (distance) P-C4' energy: -80.354 flat angles C4'-P-C4' energy: -84.545 flat angles P-C4'-P energy: -57.186 tors. eta vs tors. theta energy: -124.172 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1394.249757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.249757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.450657 (E_RNA) where: Base-Base interactions energy: -989.264 where: short stacking energy: -407.249 Base-Backbone interact. energy: -0.018 local terms energy: -405.167848 where: bonds (distance) C4'-P energy: -73.367 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -72.443 flat angles P-C4'-P energy: -58.579 tors. eta vs tors. theta energy: -125.259 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1351.784087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.784087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.186551 (E_RNA) where: Base-Base interactions energy: -948.951 where: short stacking energy: -426.063 Base-Backbone interact. energy: -0.588 local terms energy: -403.648079 where: bonds (distance) C4'-P energy: -70.291 bonds (distance) P-C4' energy: -69.538 flat angles C4'-P-C4' energy: -80.405 flat angles P-C4'-P energy: -60.914 tors. eta vs tors. theta energy: -122.500 Dist. restrs. and SS energy: 1.402 (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: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1286.091678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.091678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.676034 (E_RNA) where: Base-Base interactions energy: -921.092 where: short stacking energy: -379.561 Base-Backbone interact. energy: -1.364 local terms energy: -364.220205 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -79.094 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -110.412 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: 188 Temperature: 1.150000 Total energy: -1297.752032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.752032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.410937 (E_RNA) where: Base-Base interactions energy: -911.397 where: short stacking energy: -388.684 Base-Backbone interact. energy: 1.995 local terms energy: -389.008250 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -66.237 flat angles C4'-P-C4' energy: -89.681 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -121.872 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1189.315439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.315439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.206466 (E_RNA) where: Base-Base interactions energy: -833.491 where: short stacking energy: -358.471 Base-Backbone interact. energy: -0.961 local terms energy: -355.754399 where: bonds (distance) C4'-P energy: -68.547 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -44.714 tors. eta vs tors. theta energy: -111.860 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: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1121.593008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.218839 (E_RNA) where: Base-Base interactions energy: -788.129 where: short stacking energy: -345.116 Base-Backbone interact. energy: -1.977 local terms energy: -336.112675 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -72.366 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -98.968 Dist. restrs. and SS energy: 4.626 (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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1083.290584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.290584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.060760 (E_RNA) where: Base-Base interactions energy: -773.564 where: short stacking energy: -305.112 Base-Backbone interact. energy: 7.258 local terms energy: -325.754065 where: bonds (distance) C4'-P energy: -69.660 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -982.168604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.168604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.954920 (E_RNA) where: Base-Base interactions energy: -664.226 where: short stacking energy: -288.168 Base-Backbone interact. energy: -3.343 local terms energy: -323.385851 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -81.382 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -85.811 Dist. restrs. and SS energy: 8.786 (S_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: 189 Temperature: 0.900000 Total energy: -1452.807605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.807605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.181485 (E_RNA) where: Base-Base interactions energy: -1019.636 where: short stacking energy: -443.112 Base-Backbone interact. energy: 0.390 local terms energy: -433.935194 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -75.025 flat angles C4'-P-C4' energy: -89.625 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -135.552 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: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1420.742739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.742739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.869432 (E_RNA) where: Base-Base interactions energy: -984.286 where: short stacking energy: -430.193 Base-Backbone interact. energy: -0.285 local terms energy: -436.297865 where: bonds (distance) C4'-P energy: -76.192 bonds (distance) P-C4' energy: -77.671 flat angles C4'-P-C4' energy: -88.132 flat angles P-C4'-P energy: -62.458 tors. eta vs tors. theta energy: -131.846 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1401.802051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.802051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.510928 (E_RNA) where: Base-Base interactions energy: -983.400 where: short stacking energy: -415.026 Base-Backbone interact. energy: -0.746 local terms energy: -418.364795 where: bonds (distance) C4'-P energy: -78.109 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -82.171 flat angles P-C4'-P energy: -65.428 tors. eta vs tors. theta energy: -123.783 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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1385.948258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.948258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.286428 (E_RNA) where: Base-Base interactions energy: -980.928 where: short stacking energy: -404.513 Base-Backbone interact. energy: -2.596 local terms energy: -402.761855 where: bonds (distance) C4'-P energy: -74.587 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -79.318 flat angles P-C4'-P energy: -59.865 tors. eta vs tors. theta energy: -122.971 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1280.132068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.132068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.634827 (E_RNA) where: Base-Base interactions energy: -901.990 where: short stacking energy: -399.032 Base-Backbone interact. energy: -2.884 local terms energy: -375.760852 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -77.024 flat angles C4'-P-C4' energy: -83.017 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -117.211 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1294.753380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.753380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.430166 (E_RNA) where: Base-Base interactions energy: -900.705 where: short stacking energy: -395.710 Base-Backbone interact. energy: -0.718 local terms energy: -394.006704 where: bonds (distance) C4'-P energy: -64.111 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -82.555 flat angles P-C4'-P energy: -52.516 tors. eta vs tors. theta energy: -121.496 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1192.276211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.276211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.042051 (E_RNA) where: Base-Base interactions energy: -835.446 where: short stacking energy: -366.256 Base-Backbone interact. energy: -0.809 local terms energy: -356.787015 where: bonds (distance) C4'-P energy: -68.430 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -78.189 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -106.397 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: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1142.200445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.200445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.580644 (E_RNA) where: Base-Base interactions energy: -809.454 where: short stacking energy: -347.056 Base-Backbone interact. energy: 5.755 local terms energy: -341.881205 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -94.521 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: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1092.221852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.221852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.836853 (E_RNA) where: Base-Base interactions energy: -783.309 where: short stacking energy: -319.286 Base-Backbone interact. energy: 3.796 local terms energy: -316.323859 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -92.967 Dist. restrs. and SS energy: 3.615 (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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -984.845418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.845418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.433651 (E_RNA) where: Base-Base interactions energy: -688.697 where: short stacking energy: -286.702 Base-Backbone interact. energy: -1.945 local terms energy: -298.791405 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -68.670 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: 4.588 (S_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: 190 Temperature: 0.900000 Total energy: -1443.035662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.035662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.076584 (E_RNA) where: Base-Base interactions energy: -1000.862 where: short stacking energy: -424.243 Base-Backbone interact. energy: -1.699 local terms energy: -440.515660 where: bonds (distance) C4'-P energy: -82.200 bonds (distance) P-C4' energy: -83.193 flat angles C4'-P-C4' energy: -93.805 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -122.581 Dist. restrs. and SS energy: 0.041 (S_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: 190 Temperature: 0.950000 Total energy: -1424.140867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.140867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.698956 (E_RNA) where: Base-Base interactions energy: -998.830 where: short stacking energy: -435.785 Base-Backbone interact. energy: 0.166 local terms energy: -426.035146 where: bonds (distance) C4'-P energy: -75.929 bonds (distance) P-C4' energy: -64.679 flat angles C4'-P-C4' energy: -87.231 flat angles P-C4'-P energy: -64.538 tors. eta vs tors. theta energy: -133.657 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: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1394.371599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.371599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.630897 (E_RNA) where: Base-Base interactions energy: -984.893 where: short stacking energy: -418.289 Base-Backbone interact. energy: -1.341 local terms energy: -408.396024 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -80.275 flat angles C4'-P-C4' energy: -85.884 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -121.246 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1337.974777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.974777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.751448 (E_RNA) where: Base-Base interactions energy: -946.546 where: short stacking energy: -406.227 Base-Backbone interact. energy: -1.663 local terms energy: -390.542101 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -76.853 flat angles C4'-P-C4' energy: -87.157 flat angles P-C4'-P energy: -59.393 tors. eta vs tors. theta energy: -114.597 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1323.482303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.482303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.147154 (E_RNA) where: Base-Base interactions energy: -924.881 where: short stacking energy: -397.255 Base-Backbone interact. energy: -1.316 local terms energy: -397.950012 where: bonds (distance) C4'-P energy: -73.591 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -124.321 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1270.867199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.867199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.586251 (E_RNA) where: Base-Base interactions energy: -886.421 where: short stacking energy: -381.766 Base-Backbone interact. energy: -1.572 local terms energy: -383.593118 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -75.227 flat angles C4'-P-C4' energy: -81.097 flat angles P-C4'-P energy: -55.204 tors. eta vs tors. theta energy: -112.389 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1220.246015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.246015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.543956 (E_RNA) where: Base-Base interactions energy: -863.741 where: short stacking energy: -372.079 Base-Backbone interact. energy: -3.454 local terms energy: -354.349384 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -74.843 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -105.500 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1121.174987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.174987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.555673 (E_RNA) where: Base-Base interactions energy: -815.602 where: short stacking energy: -339.340 Base-Backbone interact. energy: 2.237 local terms energy: -310.191062 where: bonds (distance) C4'-P energy: -66.278 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -70.511 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -79.216 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: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1073.559018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.559018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.360347 (E_RNA) where: Base-Base interactions energy: -744.537 where: short stacking energy: -302.836 Base-Backbone interact. energy: -0.479 local terms energy: -331.344708 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -71.119 flat angles C4'-P-C4' energy: -74.867 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -77.686 Dist. restrs. and SS energy: 2.801 (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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -950.276290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.276290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.214419 (E_RNA) where: Base-Base interactions energy: -698.820 where: short stacking energy: -286.520 Base-Backbone interact. energy: -0.519 local terms energy: -253.876012 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 2.938 (S_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: 191 Temperature: 0.900000 Total energy: -1458.875317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.875317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.328964 (E_RNA) where: Base-Base interactions energy: -1018.211 where: short stacking energy: -444.937 Base-Backbone interact. energy: -0.773 local terms energy: -440.344201 where: bonds (distance) C4'-P energy: -78.002 bonds (distance) P-C4' energy: -77.524 flat angles C4'-P-C4' energy: -89.486 flat angles P-C4'-P energy: -67.122 tors. eta vs tors. theta energy: -128.209 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: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1440.526405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.526405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.990485 (E_RNA) where: Base-Base interactions energy: -1022.757 where: short stacking energy: -451.604 Base-Backbone interact. energy: -2.664 local terms energy: -415.569823 where: bonds (distance) C4'-P energy: -72.326 bonds (distance) P-C4' energy: -64.349 flat angles C4'-P-C4' energy: -86.562 flat angles P-C4'-P energy: -59.247 tors. eta vs tors. theta energy: -133.086 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: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1386.559351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.559351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.338556 (E_RNA) where: Base-Base interactions energy: -984.797 where: short stacking energy: -413.154 Base-Backbone interact. energy: -1.637 local terms energy: -400.904744 where: bonds (distance) C4'-P energy: -65.196 bonds (distance) P-C4' energy: -75.411 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -124.065 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1363.936256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.936256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.168997 (E_RNA) where: Base-Base interactions energy: -961.586 where: short stacking energy: -409.802 Base-Backbone interact. energy: 0.045 local terms energy: -402.628576 where: bonds (distance) C4'-P energy: -64.624 bonds (distance) P-C4' energy: -69.070 flat angles C4'-P-C4' energy: -87.031 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -124.895 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1283.849842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.849842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.534773 (E_RNA) where: Base-Base interactions energy: -918.845 where: short stacking energy: -397.821 Base-Backbone interact. energy: -0.176 local terms energy: -365.514142 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -74.286 flat angles P-C4'-P energy: -51.697 tors. eta vs tors. theta energy: -110.824 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1268.442394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.442394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.431365 (E_RNA) where: Base-Base interactions energy: -887.130 where: short stacking energy: -367.041 Base-Backbone interact. energy: -1.209 local terms energy: -382.092462 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -73.467 flat angles C4'-P-C4' energy: -79.555 flat angles P-C4'-P energy: -52.572 tors. eta vs tors. theta energy: -109.272 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: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1243.785047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.785047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.964458 (E_RNA) where: Base-Base interactions energy: -877.800 where: short stacking energy: -362.290 Base-Backbone interact. energy: -0.639 local terms energy: -366.525580 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -108.943 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: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1109.713491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.713491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.157023 (E_RNA) where: Base-Base interactions energy: -798.524 where: short stacking energy: -323.766 Base-Backbone interact. energy: -1.001 local terms energy: -311.632186 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -84.758 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1117.231279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.231279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.332108 (E_RNA) where: Base-Base interactions energy: -776.441 where: short stacking energy: -318.654 Base-Backbone interact. energy: -1.150 local terms energy: -343.741749 where: bonds (distance) C4'-P energy: -69.656 bonds (distance) P-C4' energy: -67.385 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -88.141 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -943.113221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.113221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.567682 (E_RNA) where: Base-Base interactions energy: -662.177 where: short stacking energy: -275.533 Base-Backbone interact. energy: 4.428 local terms energy: -286.819196 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -65.520 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1462.316244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.316244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.626262 (E_RNA) where: Base-Base interactions energy: -1026.091 where: short stacking energy: -449.768 Base-Backbone interact. energy: -1.876 local terms energy: -434.659936 where: bonds (distance) C4'-P energy: -83.338 bonds (distance) P-C4' energy: -74.750 flat angles C4'-P-C4' energy: -85.352 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -133.709 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: 192 Temperature: 0.950000 Total energy: -1409.989201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.989201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.424067 (E_RNA) where: Base-Base interactions energy: -989.663 where: short stacking energy: -413.751 Base-Backbone interact. energy: -2.232 local terms energy: -418.529094 where: bonds (distance) C4'-P energy: -66.110 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -87.672 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -123.872 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: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1407.128531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.128531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.185447 (E_RNA) where: Base-Base interactions energy: -982.870 where: short stacking energy: -439.268 Base-Backbone interact. energy: 0.841 local terms energy: -426.156048 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -78.453 flat angles C4'-P-C4' energy: -92.445 flat angles P-C4'-P energy: -60.341 tors. eta vs tors. theta energy: -128.397 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1351.985947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.985947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.739809 (E_RNA) where: Base-Base interactions energy: -945.367 where: short stacking energy: -384.513 Base-Backbone interact. energy: -2.132 local terms energy: -405.240729 where: bonds (distance) C4'-P energy: -75.418 bonds (distance) P-C4' energy: -72.137 flat angles C4'-P-C4' energy: -83.619 flat angles P-C4'-P energy: -59.157 tors. eta vs tors. theta energy: -114.910 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1279.865492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.865492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.720592 (E_RNA) where: Base-Base interactions energy: -892.824 where: short stacking energy: -385.095 Base-Backbone interact. energy: -1.641 local terms energy: -386.255736 where: bonds (distance) C4'-P energy: -74.948 bonds (distance) P-C4' energy: -72.630 flat angles C4'-P-C4' energy: -81.877 flat angles P-C4'-P energy: -49.090 tors. eta vs tors. theta energy: -107.711 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1279.845043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.845043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.613416 (E_RNA) where: Base-Base interactions energy: -906.328 where: short stacking energy: -376.646 Base-Backbone interact. energy: -1.032 local terms energy: -373.253360 where: bonds (distance) C4'-P energy: -65.493 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -77.119 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -118.785 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: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1213.737936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.737936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.634154 (E_RNA) where: Base-Base interactions energy: -848.864 where: short stacking energy: -353.400 Base-Backbone interact. energy: -1.968 local terms energy: -363.801362 where: bonds (distance) C4'-P energy: -64.762 bonds (distance) P-C4' energy: -74.854 flat angles C4'-P-C4' energy: -79.762 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -101.184 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1125.835220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.835220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.954647 (E_RNA) where: Base-Base interactions energy: -804.019 where: short stacking energy: -317.792 Base-Backbone interact. energy: -1.517 local terms energy: -322.418953 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -65.997 flat angles C4'-P-C4' energy: -75.130 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: 2.119 (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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1096.377556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.377556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.111672 (E_RNA) where: Base-Base interactions energy: -781.550 where: short stacking energy: -321.848 Base-Backbone interact. energy: 0.523 local terms energy: -317.084873 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -90.728 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: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -908.323649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.323649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.716022 (E_RNA) where: Base-Base interactions energy: -635.854 where: short stacking energy: -260.281 Base-Backbone interact. energy: 5.111 local terms energy: -280.973671 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -47.828 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 3.392 (S_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: 193 Temperature: 0.900000 Total energy: -1455.072031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.072031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.387257 (E_RNA) where: Base-Base interactions energy: -1024.837 where: short stacking energy: -446.856 Base-Backbone interact. energy: -1.284 local terms energy: -429.266528 where: bonds (distance) C4'-P energy: -77.729 bonds (distance) P-C4' energy: -64.906 flat angles C4'-P-C4' energy: -92.929 flat angles P-C4'-P energy: -63.712 tors. eta vs tors. theta energy: -129.991 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: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1404.807621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.807621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.384605 (E_RNA) where: Base-Base interactions energy: -989.588 where: short stacking energy: -433.098 Base-Backbone interact. energy: 1.421 local terms energy: -417.218269 where: bonds (distance) C4'-P energy: -73.287 bonds (distance) P-C4' energy: -75.446 flat angles C4'-P-C4' energy: -89.679 flat angles P-C4'-P energy: -54.628 tors. eta vs tors. theta energy: -124.179 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1413.338790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.338790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.642097 (E_RNA) where: Base-Base interactions energy: -986.022 where: short stacking energy: -442.225 Base-Backbone interact. energy: -2.373 local terms energy: -425.247469 where: bonds (distance) C4'-P energy: -72.100 bonds (distance) P-C4' energy: -74.985 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -56.723 tors. eta vs tors. theta energy: -135.959 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: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1374.443162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.443162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.154991 (E_RNA) where: Base-Base interactions energy: -973.378 where: short stacking energy: -414.418 Base-Backbone interact. energy: -1.342 local terms energy: -400.434983 where: bonds (distance) C4'-P energy: -67.724 bonds (distance) P-C4' energy: -70.774 flat angles C4'-P-C4' energy: -86.661 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -123.898 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1272.420890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.420890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.962888 (E_RNA) where: Base-Base interactions energy: -886.059 where: short stacking energy: -382.555 Base-Backbone interact. energy: -1.156 local terms energy: -385.747791 where: bonds (distance) C4'-P energy: -66.315 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -74.502 flat angles P-C4'-P energy: -54.081 tors. eta vs tors. theta energy: -115.685 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1255.471966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.471966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.940613 (E_RNA) where: Base-Base interactions energy: -892.466 where: short stacking energy: -375.407 Base-Backbone interact. energy: -1.145 local terms energy: -362.329538 where: bonds (distance) C4'-P energy: -79.248 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -94.642 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: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1257.664847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.664847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.753324 (E_RNA) where: Base-Base interactions energy: -890.153 where: short stacking energy: -387.041 Base-Backbone interact. energy: -2.273 local terms energy: -366.326637 where: bonds (distance) C4'-P energy: -62.555 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -78.127 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -114.124 Dist. restrs. and SS energy: 1.088 (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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1154.904898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.904898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.384752 (E_RNA) where: Base-Base interactions energy: -797.794 where: short stacking energy: -331.961 Base-Backbone interact. energy: 3.805 local terms energy: -364.395832 where: bonds (distance) C4'-P energy: -69.230 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -65.417 tors. eta vs tors. theta energy: -88.859 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1076.864766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.864766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.517281 (E_RNA) where: Base-Base interactions energy: -756.498 where: short stacking energy: -294.232 Base-Backbone interact. energy: -2.203 local terms energy: -320.816815 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -75.144 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -77.655 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -929.680849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.680849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.299421 (E_RNA) where: Base-Base interactions energy: -645.889 where: short stacking energy: -267.197 Base-Backbone interact. energy: -1.796 local terms energy: -283.614973 where: bonds (distance) C4'-P energy: -64.139 bonds (distance) P-C4' energy: -61.267 flat angles C4'-P-C4' energy: -67.167 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 1.619 (S_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: 194 Temperature: 0.900000 Total energy: -1447.307797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.307797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.828417 (E_RNA) where: Base-Base interactions energy: -993.084 where: short stacking energy: -433.138 Base-Backbone interact. energy: -1.186 local terms energy: -453.558712 where: bonds (distance) C4'-P energy: -80.554 bonds (distance) P-C4' energy: -82.203 flat angles C4'-P-C4' energy: -93.125 flat angles P-C4'-P energy: -65.598 tors. eta vs tors. theta energy: -132.078 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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1424.277083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.277083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.787629 (E_RNA) where: Base-Base interactions energy: -1003.366 where: short stacking energy: -452.806 Base-Backbone interact. energy: -1.521 local terms energy: -419.899965 where: bonds (distance) C4'-P energy: -76.110 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -85.236 flat angles P-C4'-P energy: -69.035 tors. eta vs tors. theta energy: -122.264 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1386.848240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.848240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.189337 (E_RNA) where: Base-Base interactions energy: -974.766 where: short stacking energy: -424.601 Base-Backbone interact. energy: -1.009 local terms energy: -411.414454 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -77.848 flat angles C4'-P-C4' energy: -79.513 flat angles P-C4'-P energy: -55.789 tors. eta vs tors. theta energy: -129.072 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1351.681942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.681942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.413976 (E_RNA) where: Base-Base interactions energy: -969.036 where: short stacking energy: -399.505 Base-Backbone interact. energy: -2.129 local terms energy: -381.248485 where: bonds (distance) C4'-P energy: -62.760 bonds (distance) P-C4' energy: -69.561 flat angles C4'-P-C4' energy: -84.739 flat angles P-C4'-P energy: -53.920 tors. eta vs tors. theta energy: -110.268 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1315.190099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.190099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.584306 (E_RNA) where: Base-Base interactions energy: -941.621 where: short stacking energy: -377.950 Base-Backbone interact. energy: -1.246 local terms energy: -372.717435 where: bonds (distance) C4'-P energy: -73.036 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -107.535 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: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1239.169605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.721972 (E_RNA) where: Base-Base interactions energy: -867.927 where: short stacking energy: -361.754 Base-Backbone interact. energy: -0.519 local terms energy: -372.275161 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -72.352 flat angles C4'-P-C4' energy: -75.034 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -111.333 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: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1200.791274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.791274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.477712 (E_RNA) where: Base-Base interactions energy: -866.549 where: short stacking energy: -365.008 Base-Backbone interact. energy: -3.583 local terms energy: -332.345807 where: bonds (distance) C4'-P energy: -66.882 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -93.584 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1183.136614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.136614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.818441 (E_RNA) where: Base-Base interactions energy: -820.276 where: short stacking energy: -327.064 Base-Backbone interact. energy: 1.271 local terms energy: -364.813406 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -73.488 flat angles C4'-P-C4' energy: -82.227 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -90.580 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1072.214256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.214256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.944751 (E_RNA) where: Base-Base interactions energy: -771.539 where: short stacking energy: -314.746 Base-Backbone interact. energy: 6.268 local terms energy: -309.674170 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -76.484 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -82.760 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: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -929.470062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.470062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.160237 (E_RNA) where: Base-Base interactions energy: -659.567 where: short stacking energy: -268.702 Base-Backbone interact. energy: 1.640 local terms energy: -272.233379 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -63.472 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.690 (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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1428.682730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.682730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.219023 (E_RNA) where: Base-Base interactions energy: -1000.736 where: short stacking energy: -438.698 Base-Backbone interact. energy: 1.110 local terms energy: -429.592487 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -89.353 flat angles P-C4'-P energy: -63.222 tors. eta vs tors. theta energy: -131.245 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1412.021290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.021290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.744520 (E_RNA) where: Base-Base interactions energy: -991.244 where: short stacking energy: -447.721 Base-Backbone interact. energy: 1.246 local terms energy: -422.746470 where: bonds (distance) C4'-P energy: -69.909 bonds (distance) P-C4' energy: -71.793 flat angles C4'-P-C4' energy: -90.200 flat angles P-C4'-P energy: -62.056 tors. eta vs tors. theta energy: -128.788 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: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1397.740107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.740107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.226147 (E_RNA) where: Base-Base interactions energy: -988.471 where: short stacking energy: -418.387 Base-Backbone interact. energy: 0.588 local terms energy: -410.342973 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -89.369 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -126.982 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1313.944583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.944583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.001505 (E_RNA) where: Base-Base interactions energy: -930.153 where: short stacking energy: -385.808 Base-Backbone interact. energy: 1.162 local terms energy: -386.010875 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -79.467 flat angles P-C4'-P energy: -61.644 tors. eta vs tors. theta energy: -118.825 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1326.870736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.870736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.433298 (E_RNA) where: Base-Base interactions energy: -936.395 where: short stacking energy: -393.923 Base-Backbone interact. energy: -1.094 local terms energy: -389.944509 where: bonds (distance) C4'-P energy: -65.312 bonds (distance) P-C4' energy: -64.447 flat angles C4'-P-C4' energy: -88.375 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -118.388 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: 195 Temperature: 1.150000 Total energy: -1279.350871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.350871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.718991 (E_RNA) where: Base-Base interactions energy: -902.857 where: short stacking energy: -371.222 Base-Backbone interact. energy: -2.764 local terms energy: -374.098426 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -70.820 flat angles C4'-P-C4' energy: -87.441 flat angles P-C4'-P energy: -47.983 tors. eta vs tors. theta energy: -110.861 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1223.266247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.266247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.641339 (E_RNA) where: Base-Base interactions energy: -886.461 where: short stacking energy: -376.256 Base-Backbone interact. energy: -1.707 local terms energy: -339.472719 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -77.682 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -101.197 Dist. restrs. and SS energy: 4.375 (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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1170.023103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.023103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.496561 (E_RNA) where: Base-Base interactions energy: -824.914 where: short stacking energy: -351.329 Base-Backbone interact. energy: -2.321 local terms energy: -343.261270 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -76.048 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -99.433 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: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1016.835915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.835915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.535431 (E_RNA) where: Base-Base interactions energy: -722.400 where: short stacking energy: -272.697 Base-Backbone interact. energy: -1.221 local terms energy: -299.914074 where: bonds (distance) C4'-P energy: -66.683 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -70.680 Dist. restrs. and SS energy: 6.700 (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: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -916.562493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.562493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.433987 (E_RNA) where: Base-Base interactions energy: -641.462 where: short stacking energy: -265.711 Base-Backbone interact. energy: -1.849 local terms energy: -279.123614 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -68.738 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 5.871 (S_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: 196 Temperature: 0.900000 Total energy: -1456.639832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.639832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.590035 (E_RNA) where: Base-Base interactions energy: -1009.518 where: short stacking energy: -447.208 Base-Backbone interact. energy: 0.905 local terms energy: -448.977941 where: bonds (distance) C4'-P energy: -84.229 bonds (distance) P-C4' energy: -84.826 flat angles C4'-P-C4' energy: -90.583 flat angles P-C4'-P energy: -63.204 tors. eta vs tors. theta energy: -126.135 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: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1418.444444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.444444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.874910 (E_RNA) where: Base-Base interactions energy: -990.894 where: short stacking energy: -447.692 Base-Backbone interact. energy: -0.578 local terms energy: -427.403348 where: bonds (distance) C4'-P energy: -73.863 bonds (distance) P-C4' energy: -70.551 flat angles C4'-P-C4' energy: -84.840 flat angles P-C4'-P energy: -64.060 tors. eta vs tors. theta energy: -134.089 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1374.187519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.187519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.875391 (E_RNA) where: Base-Base interactions energy: -976.539 where: short stacking energy: -411.937 Base-Backbone interact. energy: -1.660 local terms energy: -396.676678 where: bonds (distance) C4'-P energy: -76.051 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -85.636 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -121.193 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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1334.904873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.904873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.280911 (E_RNA) where: Base-Base interactions energy: -935.405 where: short stacking energy: -400.382 Base-Backbone interact. energy: -0.800 local terms energy: -400.075720 where: bonds (distance) C4'-P energy: -74.922 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -78.600 flat angles P-C4'-P energy: -63.771 tors. eta vs tors. theta energy: -117.913 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: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1338.590684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.590684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.797309 (E_RNA) where: Base-Base interactions energy: -924.636 where: short stacking energy: -398.746 Base-Backbone interact. energy: -1.654 local terms energy: -413.507294 where: bonds (distance) C4'-P energy: -75.289 bonds (distance) P-C4' energy: -76.313 flat angles C4'-P-C4' energy: -88.182 flat angles P-C4'-P energy: -58.069 tors. eta vs tors. theta energy: -115.655 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1264.883336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.883336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.507445 (E_RNA) where: Base-Base interactions energy: -904.036 where: short stacking energy: -399.732 Base-Backbone interact. energy: -1.134 local terms energy: -360.337739 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -109.345 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1195.839749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.839749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.919157 (E_RNA) where: Base-Base interactions energy: -862.081 where: short stacking energy: -345.447 Base-Backbone interact. energy: -2.314 local terms energy: -333.524267 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -80.726 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -102.514 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1136.615317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.615317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.373953 (E_RNA) where: Base-Base interactions energy: -813.395 where: short stacking energy: -334.965 Base-Backbone interact. energy: -0.548 local terms energy: -323.430736 where: bonds (distance) C4'-P energy: -74.078 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -71.371 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -92.019 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: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1044.263949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.263949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.527571 (E_RNA) where: Base-Base interactions energy: -732.096 where: short stacking energy: -292.210 Base-Backbone interact. energy: 0.441 local terms energy: -313.872865 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -64.779 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -73.944 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1004.786057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.786057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.645923 (E_RNA) where: Base-Base interactions energy: -700.188 where: short stacking energy: -273.159 Base-Backbone interact. energy: -1.450 local terms energy: -304.007940 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -69.176 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -67.314 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1433.775150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.775150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.206637 (E_RNA) where: Base-Base interactions energy: -1013.204 where: short stacking energy: -444.835 Base-Backbone interact. energy: -0.700 local terms energy: -420.302584 where: bonds (distance) C4'-P energy: -77.892 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -123.933 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: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1403.841082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.841082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.220491 (E_RNA) where: Base-Base interactions energy: -992.007 where: short stacking energy: -441.119 Base-Backbone interact. energy: -1.076 local terms energy: -411.136909 where: bonds (distance) C4'-P energy: -74.762 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -85.403 flat angles P-C4'-P energy: -58.906 tors. eta vs tors. theta energy: -125.937 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1393.933673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.933673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.121104 (E_RNA) where: Base-Base interactions energy: -985.302 where: short stacking energy: -415.919 Base-Backbone interact. energy: -1.298 local terms energy: -408.520877 where: bonds (distance) C4'-P energy: -74.614 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -82.438 flat angles P-C4'-P energy: -61.292 tors. eta vs tors. theta energy: -126.709 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1349.633612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.633612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.285301 (E_RNA) where: Base-Base interactions energy: -966.301 where: short stacking energy: -395.562 Base-Backbone interact. energy: 1.473 local terms energy: -385.456909 where: bonds (distance) C4'-P energy: -65.526 bonds (distance) P-C4' energy: -73.094 flat angles C4'-P-C4' energy: -80.878 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -116.915 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1322.686391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.686391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.304142 (E_RNA) where: Base-Base interactions energy: -933.597 where: short stacking energy: -384.696 Base-Backbone interact. energy: -1.948 local terms energy: -387.758919 where: bonds (distance) C4'-P energy: -78.806 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -78.791 flat angles P-C4'-P energy: -60.823 tors. eta vs tors. theta energy: -113.811 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: 197 Temperature: 1.150000 Total energy: -1243.584457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.584457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.314858 (E_RNA) where: Base-Base interactions energy: -868.543 where: short stacking energy: -380.908 Base-Backbone interact. energy: -1.656 local terms energy: -374.115624 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -79.008 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -108.037 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1163.449015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.449015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.705645 (E_RNA) where: Base-Base interactions energy: -828.219 where: short stacking energy: -336.374 Base-Backbone interact. energy: -1.497 local terms energy: -338.989763 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -72.149 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -96.276 Dist. restrs. and SS energy: 5.257 (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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1201.861150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.861150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.341047 (E_RNA) where: Base-Base interactions energy: -861.048 where: short stacking energy: -360.424 Base-Backbone interact. energy: -0.659 local terms energy: -340.633964 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -69.646 flat angles P-C4'-P energy: -56.903 tors. eta vs tors. theta energy: -103.390 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1074.212574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.212574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.166905 (E_RNA) where: Base-Base interactions energy: -744.111 where: short stacking energy: -298.110 Base-Backbone interact. energy: -2.856 local terms energy: -329.199882 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -63.296 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -77.695 Dist. restrs. and SS energy: 1.954 (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: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -981.856385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.856385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.655989 (E_RNA) where: Base-Base interactions energy: -727.482 where: short stacking energy: -268.966 Base-Backbone interact. energy: 3.441 local terms energy: -258.615329 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -62.021 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: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1439.731418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.731418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.209598 (E_RNA) where: Base-Base interactions energy: -1006.493 where: short stacking energy: -447.162 Base-Backbone interact. energy: -1.749 local terms energy: -431.967748 where: bonds (distance) C4'-P energy: -82.377 bonds (distance) P-C4' energy: -72.588 flat angles C4'-P-C4' energy: -91.855 flat angles P-C4'-P energy: -56.823 tors. eta vs tors. theta energy: -128.325 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: 198 Temperature: 0.950000 Total energy: -1415.419353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.419353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.989690 (E_RNA) where: Base-Base interactions energy: -984.786 where: short stacking energy: -413.456 Base-Backbone interact. energy: -3.460 local terms energy: -427.744450 where: bonds (distance) C4'-P energy: -77.053 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -93.675 flat angles P-C4'-P energy: -59.610 tors. eta vs tors. theta energy: -126.090 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: 198 Temperature: 1.000000 Total energy: -1399.697629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.697629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.342409 (E_RNA) where: Base-Base interactions energy: -1000.479 where: short stacking energy: -410.019 Base-Backbone interact. energy: -1.412 local terms energy: -398.451347 where: bonds (distance) C4'-P energy: -72.348 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -85.271 flat angles P-C4'-P energy: -57.961 tors. eta vs tors. theta energy: -117.781 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: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1351.530698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.530698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.739379 (E_RNA) where: Base-Base interactions energy: -936.124 where: short stacking energy: -414.778 Base-Backbone interact. energy: -2.196 local terms energy: -414.419168 where: bonds (distance) C4'-P energy: -72.846 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -90.356 flat angles P-C4'-P energy: -56.096 tors. eta vs tors. theta energy: -125.852 Dist. restrs. and SS energy: 1.209 (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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1321.988499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.988499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.220081 (E_RNA) where: Base-Base interactions energy: -939.365 where: short stacking energy: -393.360 Base-Backbone interact. energy: 0.761 local terms energy: -383.616361 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -79.575 flat angles C4'-P-C4' energy: -81.562 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -115.732 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1332.303413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.303413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.570171 (E_RNA) where: Base-Base interactions energy: -954.394 where: short stacking energy: -399.145 Base-Backbone interact. energy: -2.156 local terms energy: -377.020773 where: bonds (distance) C4'-P energy: -64.423 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -74.503 flat angles P-C4'-P energy: -51.870 tors. eta vs tors. theta energy: -114.201 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1194.353289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.353289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.690498 (E_RNA) where: Base-Base interactions energy: -859.638 where: short stacking energy: -350.697 Base-Backbone interact. energy: -1.171 local terms energy: -334.881242 where: bonds (distance) C4'-P energy: -66.171 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -103.402 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1183.295675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.295675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.951749 (E_RNA) where: Base-Base interactions energy: -843.375 where: short stacking energy: -319.550 Base-Backbone interact. energy: -1.718 local terms energy: -339.858936 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -64.045 flat angles C4'-P-C4' energy: -79.212 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -99.374 Dist. restrs. and SS energy: 1.656 (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: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1052.598853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.598853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.333402 (E_RNA) where: Base-Base interactions energy: -723.513 where: short stacking energy: -319.393 Base-Backbone interact. energy: -1.378 local terms energy: -328.441908 where: bonds (distance) C4'-P energy: -74.801 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -83.587 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1005.153629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.153629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.126429 (E_RNA) where: Base-Base interactions energy: -682.599 where: short stacking energy: -282.872 Base-Backbone interact. energy: -2.391 local terms energy: -322.137234 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -71.173 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. 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: -1439.521214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.521214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.686778 (E_RNA) where: Base-Base interactions energy: -1003.250 where: short stacking energy: -443.661 Base-Backbone interact. energy: -0.388 local terms energy: -436.048640 where: bonds (distance) C4'-P energy: -70.010 bonds (distance) P-C4' energy: -81.693 flat angles C4'-P-C4' energy: -89.189 flat angles P-C4'-P energy: -65.488 tors. eta vs tors. theta energy: -129.669 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1411.626866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.626866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.092466 (E_RNA) where: Base-Base interactions energy: -995.736 where: short stacking energy: -411.544 Base-Backbone interact. energy: -0.666 local terms energy: -415.690318 where: bonds (distance) C4'-P energy: -68.783 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -89.901 flat angles P-C4'-P energy: -59.955 tors. eta vs tors. theta energy: -125.201 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1391.458180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.458180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.363979 (E_RNA) where: Base-Base interactions energy: -990.709 where: short stacking energy: -411.956 Base-Backbone interact. energy: -2.928 local terms energy: -398.726946 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -72.330 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -58.386 tors. eta vs tors. theta energy: -119.748 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1332.431258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.431258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.319746 (E_RNA) where: Base-Base interactions energy: -929.766 where: short stacking energy: -402.835 Base-Backbone interact. energy: -1.358 local terms energy: -402.196107 where: bonds (distance) C4'-P energy: -70.344 bonds (distance) P-C4' energy: -77.960 flat angles C4'-P-C4' energy: -78.885 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -122.747 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: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1298.135559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.135559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.566855 (E_RNA) where: Base-Base interactions energy: -907.851 where: short stacking energy: -395.355 Base-Backbone interact. energy: -2.068 local terms energy: -388.647360 where: bonds (distance) C4'-P energy: -68.496 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -82.074 flat angles P-C4'-P energy: -62.939 tors. eta vs tors. theta energy: -107.401 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1271.817845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.817845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.807453 (E_RNA) where: Base-Base interactions energy: -891.220 where: short stacking energy: -360.099 Base-Backbone interact. energy: -0.856 local terms energy: -380.731450 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -80.966 flat angles C4'-P-C4' energy: -75.632 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -103.299 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: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1192.895853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.895853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.764727 (E_RNA) where: Base-Base interactions energy: -843.180 where: short stacking energy: -341.333 Base-Backbone interact. energy: 0.687 local terms energy: -351.272569 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -65.814 flat angles C4'-P-C4' energy: -77.114 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -102.872 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1186.137699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.137699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.718000 (E_RNA) where: Base-Base interactions energy: -841.368 where: short stacking energy: -357.725 Base-Backbone interact. energy: -1.845 local terms energy: -343.505216 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -103.645 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: 199 Temperature: 1.300000 Total energy: -1079.939022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.939022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.749537 (E_RNA) where: Base-Base interactions energy: -779.832 where: short stacking energy: -307.213 Base-Backbone interact. energy: -0.634 local terms energy: -300.283691 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -67.365 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -51.159 tors. eta vs tors. theta energy: -74.712 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: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -986.933088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.933088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.641546 (E_RNA) where: Base-Base interactions energy: -696.701 where: short stacking energy: -279.394 Base-Backbone interact. energy: 0.291 local terms energy: -291.231641 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -62.024 flat angles C4'-P-C4' energy: -75.273 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -74.412 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: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1444.575824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.575824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.920870 (E_RNA) where: Base-Base interactions energy: -1010.006 where: short stacking energy: -440.425 Base-Backbone interact. energy: -1.091 local terms energy: -433.824206 where: bonds (distance) C4'-P energy: -78.385 bonds (distance) P-C4' energy: -86.028 flat angles C4'-P-C4' energy: -84.166 flat angles P-C4'-P energy: -57.283 tors. eta vs tors. theta energy: -127.961 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1427.073832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.073832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.688964 (E_RNA) where: Base-Base interactions energy: -1002.343 where: short stacking energy: -457.438 Base-Backbone interact. energy: -0.441 local terms energy: -424.905200 where: bonds (distance) C4'-P energy: -70.271 bonds (distance) P-C4' energy: -79.951 flat angles C4'-P-C4' energy: -87.101 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -130.538 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1388.540907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.540907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.707502 (E_RNA) where: Base-Base interactions energy: -995.672 where: short stacking energy: -422.865 Base-Backbone interact. energy: -2.262 local terms energy: -391.773804 where: bonds (distance) C4'-P energy: -70.196 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -89.573 flat angles P-C4'-P energy: -50.163 tors. eta vs tors. theta energy: -121.112 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: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1345.860840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.860840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.286461 (E_RNA) where: Base-Base interactions energy: -959.948 where: short stacking energy: -410.709 Base-Backbone interact. energy: -2.151 local terms energy: -384.187070 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -83.306 flat angles P-C4'-P energy: -64.201 tors. eta vs tors. theta energy: -117.723 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1329.272143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.272143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.408742 (E_RNA) where: Base-Base interactions energy: -934.538 where: short stacking energy: -395.140 Base-Backbone interact. energy: -1.322 local terms energy: -394.549045 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -69.393 flat angles C4'-P-C4' energy: -81.840 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -113.962 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1280.249424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.249424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.506258 (E_RNA) where: Base-Base interactions energy: -905.643 where: short stacking energy: -371.363 Base-Backbone interact. energy: -3.172 local terms energy: -371.691656 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -59.357 flat angles C4'-P-C4' energy: -88.267 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -113.814 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: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1254.529824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.529824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.666879 (E_RNA) where: Base-Base interactions energy: -870.199 where: short stacking energy: -335.474 Base-Backbone interact. energy: -2.299 local terms energy: -383.168622 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -106.642 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: 200 Temperature: 1.250000 Total energy: -1191.504641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.504641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.273012 (E_RNA) where: Base-Base interactions energy: -849.290 where: short stacking energy: -345.726 Base-Backbone interact. energy: -0.580 local terms energy: -342.402990 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -78.105 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -100.762 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1024.867808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.867808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.860427 (E_RNA) where: Base-Base interactions energy: -730.771 where: short stacking energy: -311.359 Base-Backbone interact. energy: -1.150 local terms energy: -293.940129 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -70.093 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -72.300 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: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1025.702862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.702862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.051355 (E_RNA) where: Base-Base interactions energy: -734.598 where: short stacking energy: -289.399 Base-Backbone interact. energy: 3.519 local terms energy: -295.972525 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -64.043 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -74.344 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1438.119838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.119838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.501149 (E_RNA) where: Base-Base interactions energy: -1006.163 where: short stacking energy: -441.591 Base-Backbone interact. energy: 3.435 local terms energy: -435.773259 where: bonds (distance) C4'-P energy: -80.817 bonds (distance) P-C4' energy: -79.088 flat angles C4'-P-C4' energy: -85.167 flat angles P-C4'-P energy: -60.699 tors. eta vs tors. theta energy: -130.003 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: 201 Temperature: 0.950000 Total energy: -1423.656437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.656437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.188595 (E_RNA) where: Base-Base interactions energy: -993.802 where: short stacking energy: -430.252 Base-Backbone interact. energy: 1.093 local terms energy: -431.479214 where: bonds (distance) C4'-P energy: -81.093 bonds (distance) P-C4' energy: -74.569 flat angles C4'-P-C4' energy: -87.324 flat angles P-C4'-P energy: -55.804 tors. eta vs tors. theta energy: -132.689 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: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1366.205963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.205963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.110185 (E_RNA) where: Base-Base interactions energy: -950.400 where: short stacking energy: -418.630 Base-Backbone interact. energy: -2.325 local terms energy: -414.385601 where: bonds (distance) C4'-P energy: -78.753 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -88.710 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -125.120 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1349.516385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.516385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.854656 (E_RNA) where: Base-Base interactions energy: -970.803 where: short stacking energy: -417.958 Base-Backbone interact. energy: -1.428 local terms energy: -377.622991 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -73.502 flat angles C4'-P-C4' energy: -84.300 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -118.034 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1324.892507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.892507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.546278 (E_RNA) where: Base-Base interactions energy: -931.682 where: short stacking energy: -397.951 Base-Backbone interact. energy: -2.042 local terms energy: -391.822374 where: bonds (distance) C4'-P energy: -62.620 bonds (distance) P-C4' energy: -72.342 flat angles C4'-P-C4' energy: -86.759 flat angles P-C4'-P energy: -55.702 tors. eta vs tors. theta energy: -114.399 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1283.568633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.568633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.458294 (E_RNA) where: Base-Base interactions energy: -894.080 where: short stacking energy: -373.652 Base-Backbone interact. energy: 1.115 local terms energy: -391.492790 where: bonds (distance) C4'-P energy: -69.666 bonds (distance) P-C4' energy: -78.751 flat angles C4'-P-C4' energy: -81.509 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -116.570 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1179.868372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.868372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.642340 (E_RNA) where: Base-Base interactions energy: -825.836 where: short stacking energy: -355.558 Base-Backbone interact. energy: -0.244 local terms energy: -354.561482 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -62.296 flat angles C4'-P-C4' energy: -82.322 flat angles P-C4'-P energy: -49.749 tors. eta vs tors. theta energy: -101.926 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1192.755175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.755175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.282296 (E_RNA) where: Base-Base interactions energy: -833.703 where: short stacking energy: -352.905 Base-Backbone interact. energy: -0.701 local terms energy: -358.878893 where: bonds (distance) C4'-P energy: -65.225 bonds (distance) P-C4' energy: -62.037 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -54.095 tors. eta vs tors. theta energy: -109.689 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: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -988.265126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.265126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.894254 (E_RNA) where: Base-Base interactions energy: -690.226 where: short stacking energy: -274.753 Base-Backbone interact. energy: -1.980 local terms energy: -296.688001 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -67.872 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -64.886 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1006.240844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.240844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.078283 (E_RNA) where: Base-Base interactions energy: -714.154 where: short stacking energy: -280.455 Base-Backbone interact. energy: -0.820 local terms energy: -293.104626 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -78.039 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: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1464.504562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.504562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.591615 (E_RNA) where: Base-Base interactions energy: -1023.591 where: short stacking energy: -445.901 Base-Backbone interact. energy: 0.026 local terms energy: -441.026772 where: bonds (distance) C4'-P energy: -83.447 bonds (distance) P-C4' energy: -80.102 flat angles C4'-P-C4' energy: -82.897 flat angles P-C4'-P energy: -64.267 tors. eta vs tors. theta energy: -130.313 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1428.526777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.526777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.147925 (E_RNA) where: Base-Base interactions energy: -1015.008 where: short stacking energy: -435.199 Base-Backbone interact. energy: -2.505 local terms energy: -411.635662 where: bonds (distance) C4'-P energy: -66.060 bonds (distance) P-C4' energy: -72.650 flat angles C4'-P-C4' energy: -86.906 flat angles P-C4'-P energy: -54.722 tors. eta vs tors. theta energy: -131.298 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1383.260159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.260159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.913584 (E_RNA) where: Base-Base interactions energy: -971.803 where: short stacking energy: -425.382 Base-Backbone interact. energy: -1.377 local terms energy: -410.734218 where: bonds (distance) C4'-P energy: -72.421 bonds (distance) P-C4' energy: -74.272 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -125.820 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1335.863505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.863505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.698860 (E_RNA) where: Base-Base interactions energy: -931.748 where: short stacking energy: -404.903 Base-Backbone interact. energy: 0.615 local terms energy: -405.565986 where: bonds (distance) C4'-P energy: -64.525 bonds (distance) P-C4' energy: -76.454 flat angles C4'-P-C4' energy: -94.119 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -119.116 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1315.912243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.912243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.874224 (E_RNA) where: Base-Base interactions energy: -956.067 where: short stacking energy: -399.123 Base-Backbone interact. energy: 0.362 local terms energy: -361.169319 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -75.999 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -122.596 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1273.098555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.098555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.150385 (E_RNA) where: Base-Base interactions energy: -903.209 where: short stacking energy: -393.275 Base-Backbone interact. energy: 1.034 local terms energy: -371.975450 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -86.578 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -112.423 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1241.915526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.915526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.078850 (E_RNA) where: Base-Base interactions energy: -857.121 where: short stacking energy: -362.091 Base-Backbone interact. energy: -1.189 local terms energy: -384.769021 where: bonds (distance) C4'-P energy: -71.129 bonds (distance) P-C4' energy: -75.398 flat angles C4'-P-C4' energy: -77.491 flat angles P-C4'-P energy: -54.671 tors. eta vs tors. theta energy: -106.080 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1207.967576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.967576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.952991 (E_RNA) where: Base-Base interactions energy: -873.085 where: short stacking energy: -369.890 Base-Backbone interact. energy: -0.696 local terms energy: -335.172083 where: bonds (distance) C4'-P energy: -63.524 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -107.333 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1000.592011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.592011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.373138 (E_RNA) where: Base-Base interactions energy: -697.339 where: short stacking energy: -287.907 Base-Backbone interact. energy: -0.733 local terms energy: -303.301651 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -68.892 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -959.976048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.976048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.882140 (E_RNA) where: Base-Base interactions energy: -653.003 where: short stacking energy: -274.598 Base-Backbone interact. energy: -1.037 local terms energy: -306.842564 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -74.088 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -60.911 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1443.098497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.098497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.938753 (E_RNA) where: Base-Base interactions energy: -1006.571 where: short stacking energy: -448.559 Base-Backbone interact. energy: -0.984 local terms energy: -436.384116 where: bonds (distance) C4'-P energy: -74.408 bonds (distance) P-C4' energy: -79.035 flat angles C4'-P-C4' energy: -86.919 flat angles P-C4'-P energy: -65.446 tors. eta vs tors. theta energy: -130.577 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1398.210627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.210627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.709885 (E_RNA) where: Base-Base interactions energy: -981.183 where: short stacking energy: -422.503 Base-Backbone interact. energy: -1.019 local terms energy: -416.507822 where: bonds (distance) C4'-P energy: -79.417 bonds (distance) P-C4' energy: -73.546 flat angles C4'-P-C4' energy: -89.350 flat angles P-C4'-P energy: -51.905 tors. eta vs tors. theta energy: -122.290 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1354.135257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.135257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.927046 (E_RNA) where: Base-Base interactions energy: -953.795 where: short stacking energy: -410.911 Base-Backbone interact. energy: -2.227 local terms energy: -399.905380 where: bonds (distance) C4'-P energy: -67.882 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -80.771 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -127.034 Dist. restrs. and SS energy: 1.792 (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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1332.289056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.289056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.925262 (E_RNA) where: Base-Base interactions energy: -930.303 where: short stacking energy: -390.022 Base-Backbone interact. energy: 1.981 local terms energy: -404.603340 where: bonds (distance) C4'-P energy: -79.907 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -81.945 flat angles P-C4'-P energy: -61.260 tors. eta vs tors. theta energy: -114.791 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1293.100613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.100613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.762726 (E_RNA) where: Base-Base interactions energy: -899.567 where: short stacking energy: -386.236 Base-Backbone interact. energy: 0.769 local terms energy: -394.964491 where: bonds (distance) C4'-P energy: -75.039 bonds (distance) P-C4' energy: -68.596 flat angles C4'-P-C4' energy: -77.245 flat angles P-C4'-P energy: -61.506 tors. eta vs tors. theta energy: -112.579 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: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1259.176596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.176596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.748128 (E_RNA) where: Base-Base interactions energy: -888.896 where: short stacking energy: -372.064 Base-Backbone interact. energy: -1.263 local terms energy: -369.589304 where: bonds (distance) C4'-P energy: -74.058 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -87.606 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -100.374 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1245.032965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.032965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.680256 (E_RNA) where: Base-Base interactions energy: -874.994 where: short stacking energy: -360.175 Base-Backbone interact. energy: -2.684 local terms energy: -368.002124 where: bonds (distance) C4'-P energy: -72.198 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -63.877 tors. eta vs tors. theta energy: -103.120 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1191.640317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.640317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.064903 (E_RNA) where: Base-Base interactions energy: -842.864 where: short stacking energy: -352.801 Base-Backbone interact. energy: 1.600 local terms energy: -351.801062 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -76.305 flat angles P-C4'-P energy: -51.092 tors. eta vs tors. theta energy: -99.543 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: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1020.608148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.608148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.736939 (E_RNA) where: Base-Base interactions energy: -733.557 where: short stacking energy: -300.617 Base-Backbone interact. energy: 0.617 local terms energy: -288.797030 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -68.580 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -65.867 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -936.373017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.373017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.999355 (E_RNA) where: Base-Base interactions energy: -649.097 where: short stacking energy: -269.643 Base-Backbone interact. energy: -0.790 local terms energy: -292.112829 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1455.234816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.234816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.907640 (E_RNA) where: Base-Base interactions energy: -1014.941 where: short stacking energy: -456.008 Base-Backbone interact. energy: -0.311 local terms energy: -440.655303 where: bonds (distance) C4'-P energy: -78.078 bonds (distance) P-C4' energy: -78.755 flat angles C4'-P-C4' energy: -88.441 flat angles P-C4'-P energy: -60.231 tors. eta vs tors. theta energy: -135.150 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1421.517550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.517550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.105206 (E_RNA) where: Base-Base interactions energy: -1008.243 where: short stacking energy: -429.053 Base-Backbone interact. energy: -1.144 local terms energy: -412.718968 where: bonds (distance) C4'-P energy: -70.257 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -91.191 flat angles P-C4'-P energy: -58.870 tors. eta vs tors. theta energy: -125.463 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1367.220527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.220527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.768430 (E_RNA) where: Base-Base interactions energy: -956.875 where: short stacking energy: -400.881 Base-Backbone interact. energy: 0.814 local terms energy: -411.706875 where: bonds (distance) C4'-P energy: -68.490 bonds (distance) P-C4' energy: -75.895 flat angles C4'-P-C4' energy: -96.723 flat angles P-C4'-P energy: -59.682 tors. eta vs tors. theta energy: -110.917 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1341.087874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.087874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.218099 (E_RNA) where: Base-Base interactions energy: -942.023 where: short stacking energy: -404.583 Base-Backbone interact. energy: -3.080 local terms energy: -397.114711 where: bonds (distance) C4'-P energy: -76.624 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -84.987 flat angles P-C4'-P energy: -58.125 tors. eta vs tors. theta energy: -118.981 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1292.987126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.987126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.521305 (E_RNA) where: Base-Base interactions energy: -915.638 where: short stacking energy: -391.846 Base-Backbone interact. energy: -0.923 local terms energy: -376.959943 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -87.542 flat angles P-C4'-P energy: -46.946 tors. eta vs tors. theta energy: -113.016 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1264.013550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.013550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.966841 (E_RNA) where: Base-Base interactions energy: -897.723 where: short stacking energy: -383.858 Base-Backbone interact. energy: -0.161 local terms energy: -367.083307 where: bonds (distance) C4'-P energy: -64.329 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -78.636 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -114.184 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1268.080049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.080049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.795016 (E_RNA) where: Base-Base interactions energy: -918.441 where: short stacking energy: -383.673 Base-Backbone interact. energy: 2.610 local terms energy: -352.964260 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -75.525 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -106.845 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1201.210651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.210651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.988159 (E_RNA) where: Base-Base interactions energy: -862.246 where: short stacking energy: -360.119 Base-Backbone interact. energy: 0.502 local terms energy: -340.243634 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -107.891 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: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1025.454073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.454073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.788908 (E_RNA) where: Base-Base interactions energy: -715.200 where: short stacking energy: -311.469 Base-Backbone interact. energy: 2.825 local terms energy: -317.413527 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -87.390 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1011.637809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.637809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.985670 (E_RNA) where: Base-Base interactions energy: -708.187 where: short stacking energy: -277.083 Base-Backbone interact. energy: 0.138 local terms energy: -304.936050 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -68.337 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: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1449.702676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.702676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.054658 (E_RNA) where: Base-Base interactions energy: -1021.242 where: short stacking energy: -453.334 Base-Backbone interact. energy: -1.398 local terms energy: -427.414403 where: bonds (distance) C4'-P energy: -77.745 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -87.424 flat angles P-C4'-P energy: -62.830 tors. eta vs tors. theta energy: -129.900 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1408.616220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.616220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.112768 (E_RNA) where: Base-Base interactions energy: -988.056 where: short stacking energy: -413.138 Base-Backbone interact. energy: -0.653 local terms energy: -420.403419 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -78.356 flat angles C4'-P-C4' energy: -86.101 flat angles P-C4'-P energy: -68.069 tors. eta vs tors. theta energy: -128.177 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1418.210271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.210271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.362717 (E_RNA) where: Base-Base interactions energy: -1013.266 where: short stacking energy: -436.540 Base-Backbone interact. energy: -2.805 local terms energy: -402.291707 where: bonds (distance) C4'-P energy: -66.388 bonds (distance) P-C4' energy: -72.909 flat angles C4'-P-C4' energy: -87.062 flat angles P-C4'-P energy: -52.924 tors. eta vs tors. theta energy: -123.008 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1354.219933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.219933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.158468 (E_RNA) where: Base-Base interactions energy: -964.190 where: short stacking energy: -398.138 Base-Backbone interact. energy: -1.267 local terms energy: -389.701456 where: bonds (distance) C4'-P energy: -77.061 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -82.440 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -120.022 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1294.906145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.906145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.556326 (E_RNA) where: Base-Base interactions energy: -904.408 where: short stacking energy: -401.900 Base-Backbone interact. energy: -0.546 local terms energy: -390.602873 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -77.451 flat angles C4'-P-C4' energy: -78.836 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -115.338 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: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1257.400026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.400026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.410693 (E_RNA) where: Base-Base interactions energy: -899.204 where: short stacking energy: -375.269 Base-Backbone interact. energy: -1.951 local terms energy: -357.255840 where: bonds (distance) C4'-P energy: -70.367 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -71.774 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -100.386 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1271.261321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.261321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.806410 (E_RNA) where: Base-Base interactions energy: -907.590 where: short stacking energy: -375.180 Base-Backbone interact. energy: -0.906 local terms energy: -363.310044 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -69.907 flat angles C4'-P-C4' energy: -81.415 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -115.062 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1160.047714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.142212 (E_RNA) where: Base-Base interactions energy: -821.034 where: short stacking energy: -326.568 Base-Backbone interact. energy: -0.108 local terms energy: -340.000012 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -71.213 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -93.614 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: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1091.773618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.773618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.715773 (E_RNA) where: Base-Base interactions energy: -761.278 where: short stacking energy: -321.186 Base-Backbone interact. energy: 1.412 local terms energy: -336.850486 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -80.919 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1007.054986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.054986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.220838 (E_RNA) where: Base-Base interactions energy: -720.286 where: short stacking energy: -275.714 Base-Backbone interact. energy: 1.483 local terms energy: -289.418162 where: bonds (distance) C4'-P energy: -61.854 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -69.677 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: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1443.555282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.555282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.140566 (E_RNA) where: Base-Base interactions energy: -1014.746 where: short stacking energy: -446.243 Base-Backbone interact. energy: -0.052 local terms energy: -429.342417 where: bonds (distance) C4'-P energy: -72.814 bonds (distance) P-C4' energy: -69.138 flat angles C4'-P-C4' energy: -94.927 flat angles P-C4'-P energy: -64.829 tors. eta vs tors. theta energy: -127.634 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1410.518486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.518486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.691436 (E_RNA) where: Base-Base interactions energy: -978.835 where: short stacking energy: -409.781 Base-Backbone interact. energy: -0.788 local terms energy: -431.068080 where: bonds (distance) C4'-P energy: -79.226 bonds (distance) P-C4' energy: -79.509 flat angles C4'-P-C4' energy: -92.055 flat angles P-C4'-P energy: -60.390 tors. eta vs tors. theta energy: -119.888 Dist. restrs. and SS energy: 0.173 (S_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: -1391.569297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.569297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.051185 (E_RNA) where: Base-Base interactions energy: -984.155 where: short stacking energy: -417.291 Base-Backbone interact. energy: -0.393 local terms energy: -407.502630 where: bonds (distance) C4'-P energy: -69.779 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -57.914 tors. eta vs tors. theta energy: -121.802 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1360.499802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.499802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.896684 (E_RNA) where: Base-Base interactions energy: -963.378 where: short stacking energy: -387.299 Base-Backbone interact. energy: -1.769 local terms energy: -395.749461 where: bonds (distance) C4'-P energy: -71.994 bonds (distance) P-C4' energy: -84.416 flat angles C4'-P-C4' energy: -83.195 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -112.027 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1318.827500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.827500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.403187 (E_RNA) where: Base-Base interactions energy: -929.231 where: short stacking energy: -404.346 Base-Backbone interact. energy: -1.531 local terms energy: -388.640868 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -85.715 flat angles P-C4'-P energy: -58.963 tors. eta vs tors. theta energy: -115.329 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1243.221331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.221331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.081254 (E_RNA) where: Base-Base interactions energy: -885.955 where: short stacking energy: -366.060 Base-Backbone interact. energy: -0.160 local terms energy: -357.966042 where: bonds (distance) C4'-P energy: -64.381 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -79.512 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -111.726 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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1243.542584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.542584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.919688 (E_RNA) where: Base-Base interactions energy: -882.602 where: short stacking energy: -390.061 Base-Backbone interact. energy: 4.609 local terms energy: -366.926705 where: bonds (distance) C4'-P energy: -69.867 bonds (distance) P-C4' energy: -69.529 flat angles C4'-P-C4' energy: -73.745 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -106.771 Dist. restrs. and SS energy: 1.377 (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: 206 Temperature: 1.250000 Total energy: -1187.168740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.168740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.845162 (E_RNA) where: Base-Base interactions energy: -861.788 where: short stacking energy: -341.945 Base-Backbone interact. energy: -1.577 local terms energy: -324.480898 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -108.895 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1083.872911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.872911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.045137 (E_RNA) where: Base-Base interactions energy: -738.204 where: short stacking energy: -293.567 Base-Backbone interact. energy: -1.629 local terms energy: -347.212171 where: bonds (distance) C4'-P energy: -71.490 bonds (distance) P-C4' energy: -75.290 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -91.226 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -949.861894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.861894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.001746 (E_RNA) where: Base-Base interactions energy: -672.408 where: short stacking energy: -280.105 Base-Backbone interact. energy: -1.554 local terms energy: -279.039623 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -68.026 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -55.494 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1441.047816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.047816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.861765 (E_RNA) where: Base-Base interactions energy: -1004.749 where: short stacking energy: -440.803 Base-Backbone interact. energy: -1.427 local terms energy: -435.685641 where: bonds (distance) C4'-P energy: -75.668 bonds (distance) P-C4' energy: -81.425 flat angles C4'-P-C4' energy: -87.802 flat angles P-C4'-P energy: -58.633 tors. eta vs tors. theta energy: -132.158 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1418.002697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.002697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.161602 (E_RNA) where: Base-Base interactions energy: -1002.955 where: short stacking energy: -421.289 Base-Backbone interact. energy: -1.294 local terms energy: -413.912264 where: bonds (distance) C4'-P energy: -72.403 bonds (distance) P-C4' energy: -79.403 flat angles C4'-P-C4' energy: -84.792 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -123.532 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: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1388.348407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.348407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.783761 (E_RNA) where: Base-Base interactions energy: -983.655 where: short stacking energy: -415.326 Base-Backbone interact. energy: 1.995 local terms energy: -407.123365 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -79.164 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -118.465 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1340.257940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.257940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.119156 (E_RNA) where: Base-Base interactions energy: -946.194 where: short stacking energy: -400.006 Base-Backbone interact. energy: -2.383 local terms energy: -392.542136 where: bonds (distance) C4'-P energy: -67.333 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -90.681 flat angles P-C4'-P energy: -47.480 tors. eta vs tors. theta energy: -119.973 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: 207 Temperature: 1.100000 Total energy: -1312.304922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.304922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.480764 (E_RNA) where: Base-Base interactions energy: -945.363 where: short stacking energy: -372.537 Base-Backbone interact. energy: -1.642 local terms energy: -365.475637 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -78.823 flat angles P-C4'-P energy: -54.000 tors. eta vs tors. theta energy: -110.455 Dist. restrs. and SS energy: 0.176 (S_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: 207 Temperature: 1.150000 Total energy: -1251.136809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.136809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.019173 (E_RNA) where: Base-Base interactions energy: -891.257 where: short stacking energy: -382.695 Base-Backbone interact. energy: -0.828 local terms energy: -359.934038 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -115.151 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1234.341487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.341487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.067759 (E_RNA) where: Base-Base interactions energy: -857.829 where: short stacking energy: -380.220 Base-Backbone interact. energy: -1.041 local terms energy: -376.197348 where: bonds (distance) C4'-P energy: -76.884 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -114.875 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1190.151510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.151510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.199874 (E_RNA) where: Base-Base interactions energy: -855.227 where: short stacking energy: -354.939 Base-Backbone interact. energy: -1.110 local terms energy: -334.863417 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -60.523 tors. eta vs tors. theta energy: -98.435 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: 207 Temperature: 1.300000 Total energy: -1109.441962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.441962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.171889 (E_RNA) where: Base-Base interactions energy: -775.619 where: short stacking energy: -331.856 Base-Backbone interact. energy: -0.310 local terms energy: -335.242410 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -64.749 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -101.590 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: 207 Temperature: 1.350000 Total energy: -958.867488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.867488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.395576 (E_RNA) where: Base-Base interactions energy: -678.078 where: short stacking energy: -291.299 Base-Backbone interact. energy: -2.049 local terms energy: -280.268056 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1453.800209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.800209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.493485 (E_RNA) where: Base-Base interactions energy: -1002.624 where: short stacking energy: -442.623 Base-Backbone interact. energy: -2.871 local terms energy: -448.998724 where: bonds (distance) C4'-P energy: -80.211 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -93.460 flat angles P-C4'-P energy: -68.397 tors. eta vs tors. theta energy: -132.557 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1409.580700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.580700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.960372 (E_RNA) where: Base-Base interactions energy: -998.355 where: short stacking energy: -446.182 Base-Backbone interact. energy: -0.939 local terms energy: -410.666261 where: bonds (distance) C4'-P energy: -72.268 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -85.965 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -130.305 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1411.087087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.087087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.163520 (E_RNA) where: Base-Base interactions energy: -1005.610 where: short stacking energy: -428.013 Base-Backbone interact. energy: -2.139 local terms energy: -404.414449 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -85.402 flat angles P-C4'-P energy: -57.870 tors. eta vs tors. theta energy: -125.799 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: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1315.329118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.329118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.355878 (E_RNA) where: Base-Base interactions energy: -917.644 where: short stacking energy: -386.901 Base-Backbone interact. energy: -1.885 local terms energy: -396.826864 where: bonds (distance) C4'-P energy: -71.165 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -122.018 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: 208 Temperature: 1.100000 Total energy: -1302.509212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.509212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.202863 (E_RNA) where: Base-Base interactions energy: -932.552 where: short stacking energy: -386.601 Base-Backbone interact. energy: -1.704 local terms energy: -368.947470 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -67.905 flat angles C4'-P-C4' energy: -78.364 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -105.839 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: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1262.980415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.980415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.245928 (E_RNA) where: Base-Base interactions energy: -900.380 where: short stacking energy: -365.785 Base-Backbone interact. energy: 0.523 local terms energy: -363.389648 where: bonds (distance) C4'-P energy: -73.540 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -105.188 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1212.049592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.049592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.994738 (E_RNA) where: Base-Base interactions energy: -849.302 where: short stacking energy: -369.120 Base-Backbone interact. energy: -1.602 local terms energy: -362.089828 where: bonds (distance) C4'-P energy: -73.672 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -80.295 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -104.963 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1182.427118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.427118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.426927 (E_RNA) where: Base-Base interactions energy: -848.918 where: short stacking energy: -359.368 Base-Backbone interact. energy: 0.171 local terms energy: -334.680214 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -70.139 flat angles P-C4'-P energy: -50.678 tors. eta vs tors. theta energy: -97.427 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: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1126.869688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.869688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.531305 (E_RNA) where: Base-Base interactions energy: -777.756 where: short stacking energy: -327.828 Base-Backbone interact. energy: -1.870 local terms energy: -349.904542 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -73.895 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -948.306019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.306019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.183088 (E_RNA) where: Base-Base interactions energy: -639.705 where: short stacking energy: -268.151 Base-Backbone interact. energy: -1.437 local terms energy: -311.040898 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -69.554 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -72.546 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1454.722623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.722623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.142994 (E_RNA) where: Base-Base interactions energy: -1019.173 where: short stacking energy: -459.621 Base-Backbone interact. energy: -0.047 local terms energy: -435.923302 where: bonds (distance) C4'-P energy: -73.449 bonds (distance) P-C4' energy: -76.204 flat angles C4'-P-C4' energy: -90.086 flat angles P-C4'-P energy: -62.509 tors. eta vs tors. theta energy: -133.676 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: 209 Temperature: 0.950000 Total energy: -1423.463010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.463010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.138657 (E_RNA) where: Base-Base interactions energy: -1006.946 where: short stacking energy: -431.254 Base-Backbone interact. energy: 0.556 local terms energy: -417.748617 where: bonds (distance) C4'-P energy: -72.687 bonds (distance) P-C4' energy: -79.299 flat angles C4'-P-C4' energy: -83.529 flat angles P-C4'-P energy: -56.124 tors. eta vs tors. theta energy: -126.110 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1360.727964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.727964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.051631 (E_RNA) where: Base-Base interactions energy: -972.408 where: short stacking energy: -422.738 Base-Backbone interact. energy: 4.768 local terms energy: -393.411559 where: bonds (distance) C4'-P energy: -76.430 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -123.973 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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1305.671971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.671971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.206142 (E_RNA) where: Base-Base interactions energy: -923.031 where: short stacking energy: -388.235 Base-Backbone interact. energy: -1.469 local terms energy: -381.705524 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -69.521 flat angles C4'-P-C4' energy: -80.864 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -111.977 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1322.857517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.857517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.222352 (E_RNA) where: Base-Base interactions energy: -937.126 where: short stacking energy: -377.540 Base-Backbone interact. energy: -0.237 local terms energy: -386.859205 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -62.708 flat angles C4'-P-C4' energy: -88.227 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -114.441 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1266.463941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.463941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.799693 (E_RNA) where: Base-Base interactions energy: -903.176 where: short stacking energy: -368.220 Base-Backbone interact. energy: 0.925 local terms energy: -365.548780 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -62.316 flat angles C4'-P-C4' energy: -87.466 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -109.771 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: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1221.392118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.392118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.804450 (E_RNA) where: Base-Base interactions energy: -869.340 where: short stacking energy: -348.268 Base-Backbone interact. energy: -0.945 local terms energy: -351.519823 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -69.455 flat angles C4'-P-C4' energy: -74.358 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -101.361 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: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1190.398248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.398248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.722420 (E_RNA) where: Base-Base interactions energy: -854.567 where: short stacking energy: -354.193 Base-Backbone interact. energy: -0.271 local terms energy: -336.885123 where: bonds (distance) C4'-P energy: -64.409 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -73.545 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -98.234 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1125.401858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.401858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.025235 (E_RNA) where: Base-Base interactions energy: -801.936 where: short stacking energy: -338.175 Base-Backbone interact. energy: 1.156 local terms energy: -326.244558 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -86.031 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -978.969570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.969570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.068298 (E_RNA) where: Base-Base interactions energy: -674.794 where: short stacking energy: -278.552 Base-Backbone interact. energy: -0.247 local terms energy: -306.028083 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -75.416 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -65.479 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: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1466.318825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.318825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.587950 (E_RNA) where: Base-Base interactions energy: -1028.200 where: short stacking energy: -453.179 Base-Backbone interact. energy: -1.129 local terms energy: -437.258404 where: bonds (distance) C4'-P energy: -80.593 bonds (distance) P-C4' energy: -78.209 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -59.107 tors. eta vs tors. theta energy: -130.065 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1413.102559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.102559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.290050 (E_RNA) where: Base-Base interactions energy: -997.687 where: short stacking energy: -427.024 Base-Backbone interact. energy: -2.910 local terms energy: -412.693015 where: bonds (distance) C4'-P energy: -67.040 bonds (distance) P-C4' energy: -73.210 flat angles C4'-P-C4' energy: -88.116 flat angles P-C4'-P energy: -60.845 tors. eta vs tors. theta energy: -123.482 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1361.125125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.125125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.896379 (E_RNA) where: Base-Base interactions energy: -971.909 where: short stacking energy: -429.444 Base-Backbone interact. energy: -2.440 local terms energy: -387.547390 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -82.878 flat angles P-C4'-P energy: -60.320 tors. eta vs tors. theta energy: -129.210 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1304.418505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.418505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.162678 (E_RNA) where: Base-Base interactions energy: -913.061 where: short stacking energy: -388.823 Base-Backbone interact. energy: -3.508 local terms energy: -388.593623 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -74.076 flat angles P-C4'-P energy: -61.650 tors. eta vs tors. theta energy: -112.446 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1281.472102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.472102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.818456 (E_RNA) where: Base-Base interactions energy: -913.416 where: short stacking energy: -354.373 Base-Backbone interact. energy: -2.013 local terms energy: -366.389054 where: bonds (distance) C4'-P energy: -73.142 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -81.884 flat angles P-C4'-P energy: -50.879 tors. eta vs tors. theta energy: -96.116 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1264.086611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.086611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.621124 (E_RNA) where: Base-Base interactions energy: -913.369 where: short stacking energy: -379.843 Base-Backbone interact. energy: 0.458 local terms energy: -351.710151 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -75.991 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -99.661 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: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1233.982917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.982917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.368351 (E_RNA) where: Base-Base interactions energy: -859.662 where: short stacking energy: -360.912 Base-Backbone interact. energy: 0.114 local terms energy: -375.819692 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -80.403 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -101.303 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1154.416314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.416314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.890441 (E_RNA) where: Base-Base interactions energy: -828.634 where: short stacking energy: -352.815 Base-Backbone interact. energy: 0.088 local terms energy: -326.344728 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -71.613 flat angles P-C4'-P energy: -50.803 tors. eta vs tors. theta energy: -96.159 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1107.233259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.233259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.854177 (E_RNA) where: Base-Base interactions energy: -799.463 where: short stacking energy: -324.479 Base-Backbone interact. energy: 0.636 local terms energy: -310.027125 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -74.326 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -84.905 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -993.866793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.866793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.579055 (E_RNA) where: Base-Base interactions energy: -716.631 where: short stacking energy: -290.425 Base-Backbone interact. energy: -1.518 local terms energy: -276.429431 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -65.288 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -68.220 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: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1465.113989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.113989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.439797 (E_RNA) where: Base-Base interactions energy: -1025.865 where: short stacking energy: -445.129 Base-Backbone interact. energy: -1.511 local terms energy: -438.064138 where: bonds (distance) C4'-P energy: -77.474 bonds (distance) P-C4' energy: -74.729 flat angles C4'-P-C4' energy: -92.486 flat angles P-C4'-P energy: -68.246 tors. eta vs tors. theta energy: -125.129 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1405.614203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.614203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.112586 (E_RNA) where: Base-Base interactions energy: -987.435 where: short stacking energy: -424.178 Base-Backbone interact. energy: -1.780 local terms energy: -416.897692 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -82.451 flat angles C4'-P-C4' energy: -83.172 flat angles P-C4'-P energy: -62.111 tors. eta vs tors. theta energy: -128.363 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1356.446676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.446676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.159051 (E_RNA) where: Base-Base interactions energy: -956.690 where: short stacking energy: -391.362 Base-Backbone interact. energy: -1.480 local terms energy: -398.989227 where: bonds (distance) C4'-P energy: -69.600 bonds (distance) P-C4' energy: -76.676 flat angles C4'-P-C4' energy: -79.911 flat angles P-C4'-P energy: -59.923 tors. eta vs tors. theta energy: -112.879 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1290.470800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.470800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.819275 (E_RNA) where: Base-Base interactions energy: -911.758 where: short stacking energy: -391.946 Base-Backbone interact. energy: -0.219 local terms energy: -378.842284 where: bonds (distance) C4'-P energy: -68.236 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -82.613 flat angles P-C4'-P energy: -54.264 tors. eta vs tors. theta energy: -111.806 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1281.529987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.529987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.341109 (E_RNA) where: Base-Base interactions energy: -903.965 where: short stacking energy: -366.161 Base-Backbone interact. energy: -0.249 local terms energy: -378.127321 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -76.111 flat angles C4'-P-C4' energy: -84.529 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -103.596 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1270.844751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.844751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.599676 (E_RNA) where: Base-Base interactions energy: -905.855 where: short stacking energy: -373.611 Base-Backbone interact. energy: -1.687 local terms energy: -364.058346 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -83.684 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -106.524 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1231.661885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.661885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.696578 (E_RNA) where: Base-Base interactions energy: -878.585 where: short stacking energy: -358.795 Base-Backbone interact. energy: -1.814 local terms energy: -352.297769 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -73.842 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -107.928 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1193.328826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.328826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.393309 (E_RNA) where: Base-Base interactions energy: -835.260 where: short stacking energy: -351.597 Base-Backbone interact. energy: -3.795 local terms energy: -355.338038 where: bonds (distance) C4'-P energy: -68.997 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -71.165 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -111.942 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1111.688370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.688370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.943358 (E_RNA) where: Base-Base interactions energy: -786.427 where: short stacking energy: -303.534 Base-Backbone interact. energy: -2.437 local terms energy: -323.079617 where: bonds (distance) C4'-P energy: -58.420 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -90.877 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -974.494901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.494901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.925567 (E_RNA) where: Base-Base interactions energy: -712.481 where: short stacking energy: -273.476 Base-Backbone interact. energy: 4.656 local terms energy: -269.101097 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -75.666 Dist. restrs. and SS energy: 2.431 (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: 212 Temperature: 0.900000 Total energy: -1432.919307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.919307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.934775 (E_RNA) where: Base-Base interactions energy: -1003.668 where: short stacking energy: -432.582 Base-Backbone interact. energy: -0.694 local terms energy: -429.572480 where: bonds (distance) C4'-P energy: -68.299 bonds (distance) P-C4' energy: -81.006 flat angles C4'-P-C4' energy: -92.787 flat angles P-C4'-P energy: -61.628 tors. eta vs tors. theta energy: -125.852 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1439.201903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.201903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.837520 (E_RNA) where: Base-Base interactions energy: -1012.913 where: short stacking energy: -433.887 Base-Backbone interact. energy: -2.436 local terms energy: -424.488506 where: bonds (distance) C4'-P energy: -77.335 bonds (distance) P-C4' energy: -74.675 flat angles C4'-P-C4' energy: -89.714 flat angles P-C4'-P energy: -52.888 tors. eta vs tors. theta energy: -129.876 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1363.973466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.973466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.972382 (E_RNA) where: Base-Base interactions energy: -956.862 where: short stacking energy: -422.840 Base-Backbone interact. energy: -1.550 local terms energy: -406.559615 where: bonds (distance) C4'-P energy: -69.657 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -88.048 flat angles P-C4'-P energy: -52.909 tors. eta vs tors. theta energy: -126.000 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: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1301.898789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.898789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.421941 (E_RNA) where: Base-Base interactions energy: -922.129 where: short stacking energy: -382.707 Base-Backbone interact. energy: 1.024 local terms energy: -381.317114 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -78.369 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -117.499 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1272.485871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.485871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.314208 (E_RNA) where: Base-Base interactions energy: -903.422 where: short stacking energy: -392.559 Base-Backbone interact. energy: -1.038 local terms energy: -368.853999 where: bonds (distance) C4'-P energy: -68.239 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -77.394 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -113.349 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1265.745202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.745202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.648114 (E_RNA) where: Base-Base interactions energy: -903.147 where: short stacking energy: -380.080 Base-Backbone interact. energy: -1.288 local terms energy: -362.212927 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -80.751 flat angles P-C4'-P energy: -58.001 tors. eta vs tors. theta energy: -109.094 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1227.952062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.952062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.304720 (E_RNA) where: Base-Base interactions energy: -864.870 where: short stacking energy: -373.436 Base-Backbone interact. energy: -0.811 local terms energy: -362.623559 where: bonds (distance) C4'-P energy: -68.493 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -85.415 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -105.821 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1190.299155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.299155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.917856 (E_RNA) where: Base-Base interactions energy: -850.441 where: short stacking energy: -351.818 Base-Backbone interact. energy: -0.841 local terms energy: -339.635755 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -100.993 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1132.311708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.311708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.589816 (E_RNA) where: Base-Base interactions energy: -810.661 where: short stacking energy: -343.601 Base-Backbone interact. energy: -0.007 local terms energy: -323.921767 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -74.137 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -100.986 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -983.206469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.206469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.854617 (E_RNA) where: Base-Base interactions energy: -700.593 where: short stacking energy: -305.647 Base-Backbone interact. energy: 3.828 local terms energy: -290.089566 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. 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: -1440.420762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.420762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.879206 (E_RNA) where: Base-Base interactions energy: -1001.318 where: short stacking energy: -443.147 Base-Backbone interact. energy: -0.539 local terms energy: -439.022702 where: bonds (distance) C4'-P energy: -76.317 bonds (distance) P-C4' energy: -83.202 flat angles C4'-P-C4' energy: -92.115 flat angles P-C4'-P energy: -60.418 tors. eta vs tors. theta energy: -126.971 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: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1433.246699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.246699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.691824 (E_RNA) where: Base-Base interactions energy: -1005.968 where: short stacking energy: -437.559 Base-Backbone interact. energy: -1.228 local terms energy: -426.495021 where: bonds (distance) C4'-P energy: -75.742 bonds (distance) P-C4' energy: -77.055 flat angles C4'-P-C4' energy: -88.001 flat angles P-C4'-P energy: -57.469 tors. eta vs tors. theta energy: -128.228 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1380.844966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.844966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.263115 (E_RNA) where: Base-Base interactions energy: -971.272 where: short stacking energy: -423.261 Base-Backbone interact. energy: 2.411 local terms energy: -412.401997 where: bonds (distance) C4'-P energy: -72.866 bonds (distance) P-C4' energy: -79.014 flat angles C4'-P-C4' energy: -85.714 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -127.808 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1329.865104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.865104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.621411 (E_RNA) where: Base-Base interactions energy: -936.602 where: short stacking energy: -407.575 Base-Backbone interact. energy: -1.941 local terms energy: -392.078018 where: bonds (distance) C4'-P energy: -67.267 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -89.246 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -118.547 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: 213 Temperature: 1.100000 Total energy: -1266.278198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.278198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.008146 (E_RNA) where: Base-Base interactions energy: -888.354 where: short stacking energy: -366.448 Base-Backbone interact. energy: -1.562 local terms energy: -377.092204 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -82.310 flat angles P-C4'-P energy: -55.235 tors. eta vs tors. theta energy: -108.510 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1261.847485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.847485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.147729 (E_RNA) where: Base-Base interactions energy: -876.494 where: short stacking energy: -356.493 Base-Backbone interact. energy: 1.793 local terms energy: -387.446904 where: bonds (distance) C4'-P energy: -71.374 bonds (distance) P-C4' energy: -70.177 flat angles C4'-P-C4' energy: -82.838 flat angles P-C4'-P energy: -56.868 tors. eta vs tors. theta energy: -106.190 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1253.279892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.279892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.956769 (E_RNA) where: Base-Base interactions energy: -884.498 where: short stacking energy: -370.496 Base-Backbone interact. energy: -0.392 local terms energy: -369.066695 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -74.993 flat angles P-C4'-P energy: -60.768 tors. eta vs tors. theta energy: -116.429 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1176.117142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.117142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.827936 (E_RNA) where: Base-Base interactions energy: -829.406 where: short stacking energy: -336.169 Base-Backbone interact. energy: -1.904 local terms energy: -345.518425 where: bonds (distance) C4'-P energy: -70.758 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -96.932 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1169.522734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.522734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.060278 (E_RNA) where: Base-Base interactions energy: -839.409 where: short stacking energy: -358.896 Base-Backbone interact. energy: 5.358 local terms energy: -339.009667 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -50.678 tors. eta vs tors. theta energy: -102.273 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -974.821874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.821874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.651983 (E_RNA) where: Base-Base interactions energy: -689.686 where: short stacking energy: -270.528 Base-Backbone interact. energy: -1.284 local terms energy: -286.682693 where: bonds (distance) C4'-P energy: -60.653 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 2.830 (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: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1455.779737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.779737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.358321 (E_RNA) where: Base-Base interactions energy: -1024.071 where: short stacking energy: -441.639 Base-Backbone interact. energy: -0.660 local terms energy: -431.627561 where: bonds (distance) C4'-P energy: -70.802 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -89.653 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: -132.131 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: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1430.756206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.756206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.288224 (E_RNA) where: Base-Base interactions energy: -1005.907 where: short stacking energy: -451.994 Base-Backbone interact. energy: -1.283 local terms energy: -424.097940 where: bonds (distance) C4'-P energy: -72.223 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -92.604 flat angles P-C4'-P energy: -62.589 tors. eta vs tors. theta energy: -124.356 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1362.807893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.807893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.262814 (E_RNA) where: Base-Base interactions energy: -972.439 where: short stacking energy: -415.886 Base-Backbone interact. energy: 0.151 local terms energy: -390.974436 where: bonds (distance) C4'-P energy: -69.943 bonds (distance) P-C4' energy: -66.998 flat angles C4'-P-C4' energy: -88.894 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -119.287 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1355.826724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.826724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.479579 (E_RNA) where: Base-Base interactions energy: -972.977 where: short stacking energy: -419.309 Base-Backbone interact. energy: -2.056 local terms energy: -381.446165 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -75.379 flat angles C4'-P-C4' energy: -87.459 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -117.682 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: 214 Temperature: 1.100000 Total energy: -1333.935184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.935184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.952043 (E_RNA) where: Base-Base interactions energy: -954.275 where: short stacking energy: -412.439 Base-Backbone interact. energy: -3.847 local terms energy: -376.829905 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -85.063 flat angles P-C4'-P energy: -53.104 tors. eta vs tors. theta energy: -121.727 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1290.247903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.247903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.504082 (E_RNA) where: Base-Base interactions energy: -919.480 where: short stacking energy: -376.090 Base-Backbone interact. energy: -0.998 local terms energy: -370.026171 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -62.014 flat angles C4'-P-C4' energy: -79.653 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -107.888 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: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1237.569303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.569303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.402726 (E_RNA) where: Base-Base interactions energy: -880.307 where: short stacking energy: -385.060 Base-Backbone interact. energy: -1.795 local terms energy: -356.299793 where: bonds (distance) C4'-P energy: -68.622 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -80.807 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -102.485 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1152.513480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.513480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.179446 (E_RNA) where: Base-Base interactions energy: -815.702 where: short stacking energy: -343.432 Base-Backbone interact. energy: -1.225 local terms energy: -336.252414 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -77.024 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -102.334 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1120.196396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.196396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.182157 (E_RNA) where: Base-Base interactions energy: -813.464 where: short stacking energy: -325.664 Base-Backbone interact. energy: -2.014 local terms energy: -307.704125 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -54.435 tors. eta vs tors. theta energy: -94.264 Dist. restrs. and SS energy: 2.986 (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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -991.181410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.181410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.739268 (E_RNA) where: Base-Base interactions energy: -708.892 where: short stacking energy: -259.715 Base-Backbone interact. energy: -1.575 local terms energy: -282.272179 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -62.419 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1463.928464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.928464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.350888 (E_RNA) where: Base-Base interactions energy: -1024.396 where: short stacking energy: -446.477 Base-Backbone interact. energy: -2.221 local terms energy: -437.733842 where: bonds (distance) C4'-P energy: -84.286 bonds (distance) P-C4' energy: -85.910 flat angles C4'-P-C4' energy: -81.814 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -127.149 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: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1429.065699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.065699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.411776 (E_RNA) where: Base-Base interactions energy: -998.685 where: short stacking energy: -427.982 Base-Backbone interact. energy: -0.747 local terms energy: -429.979563 where: bonds (distance) C4'-P energy: -75.318 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -89.300 flat angles P-C4'-P energy: -58.788 tors. eta vs tors. theta energy: -132.549 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1393.133931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.133931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.742412 (E_RNA) where: Base-Base interactions energy: -992.554 where: short stacking energy: -443.580 Base-Backbone interact. energy: -2.234 local terms energy: -398.955141 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -76.855 flat angles P-C4'-P energy: -55.323 tors. eta vs tors. theta energy: -129.498 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1339.651431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.651431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.954296 (E_RNA) where: Base-Base interactions energy: -956.793 where: short stacking energy: -405.913 Base-Backbone interact. energy: -0.675 local terms energy: -382.485859 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -62.104 flat angles C4'-P-C4' energy: -83.310 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -118.845 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: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1320.080664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.080664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.781445 (E_RNA) where: Base-Base interactions energy: -934.282 where: short stacking energy: -396.522 Base-Backbone interact. energy: -1.966 local terms energy: -384.533212 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -72.825 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -124.020 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1259.104699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.104699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.889464 (E_RNA) where: Base-Base interactions energy: -900.788 where: short stacking energy: -367.534 Base-Backbone interact. energy: -1.674 local terms energy: -357.427280 where: bonds (distance) C4'-P energy: -67.950 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -74.512 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -108.089 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1225.035325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.035325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.747555 (E_RNA) where: Base-Base interactions energy: -841.956 where: short stacking energy: -360.336 Base-Backbone interact. energy: -1.794 local terms energy: -381.997564 where: bonds (distance) C4'-P energy: -79.752 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -81.098 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -104.377 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1182.933054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.933054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.954244 (E_RNA) where: Base-Base interactions energy: -833.437 where: short stacking energy: -336.307 Base-Backbone interact. energy: 0.631 local terms energy: -351.148465 where: bonds (distance) C4'-P energy: -62.573 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -82.830 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -102.641 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1108.417257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.417257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.859035 (E_RNA) where: Base-Base interactions energy: -797.762 where: short stacking energy: -313.971 Base-Backbone interact. energy: -2.575 local terms energy: -308.522323 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -91.316 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -990.294276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.294276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.775927 (E_RNA) where: Base-Base interactions energy: -701.051 where: short stacking energy: -274.466 Base-Backbone interact. energy: -0.616 local terms energy: -289.109003 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -70.646 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -71.928 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1450.851022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.851022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.177625 (E_RNA) where: Base-Base interactions energy: -1029.049 where: short stacking energy: -445.971 Base-Backbone interact. energy: -2.895 local terms energy: -419.233487 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -88.156 flat angles P-C4'-P energy: -65.308 tors. eta vs tors. theta energy: -131.347 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1402.912894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.912894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.202294 (E_RNA) where: Base-Base interactions energy: -997.950 where: short stacking energy: -420.470 Base-Backbone interact. energy: -1.205 local terms energy: -404.046810 where: bonds (distance) C4'-P energy: -72.207 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -86.896 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -122.443 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1417.593070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.593070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.608312 (E_RNA) where: Base-Base interactions energy: -984.917 where: short stacking energy: -447.556 Base-Backbone interact. energy: -0.798 local terms energy: -432.892569 where: bonds (distance) C4'-P energy: -73.918 bonds (distance) P-C4' energy: -75.551 flat angles C4'-P-C4' energy: -95.290 flat angles P-C4'-P energy: -57.924 tors. eta vs tors. theta energy: -130.209 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: 216 Temperature: 1.050000 Total energy: -1332.357197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.357197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.584753 (E_RNA) where: Base-Base interactions energy: -936.376 where: short stacking energy: -397.072 Base-Backbone interact. energy: -2.120 local terms energy: -395.089302 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -93.988 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -122.997 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1278.922705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.922705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.637756 (E_RNA) where: Base-Base interactions energy: -896.935 where: short stacking energy: -361.460 Base-Backbone interact. energy: 1.668 local terms energy: -384.370651 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -73.497 flat angles C4'-P-C4' energy: -83.667 flat angles P-C4'-P energy: -58.216 tors. eta vs tors. theta energy: -109.611 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1239.565020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.565020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.452806 (E_RNA) where: Base-Base interactions energy: -885.860 where: short stacking energy: -367.147 Base-Backbone interact. energy: -0.646 local terms energy: -353.946588 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -74.430 flat angles C4'-P-C4' energy: -75.276 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -95.905 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1209.480146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.480146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.625581 (E_RNA) where: Base-Base interactions energy: -855.306 where: short stacking energy: -371.207 Base-Backbone interact. energy: -1.149 local terms energy: -355.170343 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -97.348 Dist. restrs. and SS energy: 2.145 (S_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: 216 Temperature: 1.250000 Total energy: -1174.278007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.278007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.946355 (E_RNA) where: Base-Base interactions energy: -827.123 where: short stacking energy: -331.286 Base-Backbone interact. energy: -0.682 local terms energy: -347.141450 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -80.587 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -101.667 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1080.860462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.860462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.183651 (E_RNA) where: Base-Base interactions energy: -757.758 where: short stacking energy: -320.124 Base-Backbone interact. energy: -1.241 local terms energy: -323.185482 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -73.146 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1028.407086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.407086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.346732 (E_RNA) where: Base-Base interactions energy: -731.077 where: short stacking energy: -300.299 Base-Backbone interact. energy: -0.244 local terms energy: -298.025804 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -89.175 Dist. restrs. and SS energy: 0.940 (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: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1478.945351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.945351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.468294 (E_RNA) where: Base-Base interactions energy: -1039.267 where: short stacking energy: -444.065 Base-Backbone interact. energy: -2.354 local terms energy: -437.848084 where: bonds (distance) C4'-P energy: -78.242 bonds (distance) P-C4' energy: -80.122 flat angles C4'-P-C4' energy: -87.823 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -135.133 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1400.556107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.556107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.009078 (E_RNA) where: Base-Base interactions energy: -991.080 where: short stacking energy: -418.966 Base-Backbone interact. energy: -1.006 local terms energy: -408.923047 where: bonds (distance) C4'-P energy: -66.900 bonds (distance) P-C4' energy: -65.178 flat angles C4'-P-C4' energy: -86.842 flat angles P-C4'-P energy: -61.065 tors. eta vs tors. theta energy: -128.938 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1360.109514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.109514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.657402 (E_RNA) where: Base-Base interactions energy: -951.362 where: short stacking energy: -406.835 Base-Backbone interact. energy: -0.967 local terms energy: -408.328611 where: bonds (distance) C4'-P energy: -74.622 bonds (distance) P-C4' energy: -80.303 flat angles C4'-P-C4' energy: -79.433 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -121.886 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: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1360.140732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.140732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.759565 (E_RNA) where: Base-Base interactions energy: -953.895 where: short stacking energy: -389.080 Base-Backbone interact. energy: -1.278 local terms energy: -405.586585 where: bonds (distance) C4'-P energy: -76.878 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -78.522 flat angles P-C4'-P energy: -60.006 tors. eta vs tors. theta energy: -120.635 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1303.675359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.675359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.009457 (E_RNA) where: Base-Base interactions energy: -954.482 where: short stacking energy: -394.004 Base-Backbone interact. energy: 5.952 local terms energy: -355.479709 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -106.741 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: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1274.453805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.453805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.136675 (E_RNA) where: Base-Base interactions energy: -905.555 where: short stacking energy: -386.625 Base-Backbone interact. energy: -1.501 local terms energy: -369.080086 where: bonds (distance) C4'-P energy: -66.836 bonds (distance) P-C4' energy: -74.292 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -106.007 Dist. restrs. and SS energy: 1.683 (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: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1192.820463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.820463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.362302 (E_RNA) where: Base-Base interactions energy: -836.026 where: short stacking energy: -348.786 Base-Backbone interact. energy: 1.523 local terms energy: -363.859377 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -68.041 flat angles C4'-P-C4' energy: -86.061 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -103.826 Dist. restrs. and SS energy: 5.542 (S_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: 217 Temperature: 1.250000 Total energy: -1193.038445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.038445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.265604 (E_RNA) where: Base-Base interactions energy: -856.798 where: short stacking energy: -339.720 Base-Backbone interact. energy: -1.367 local terms energy: -336.100667 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -72.198 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -99.907 Dist. restrs. and SS energy: 1.227 (S_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: 217 Temperature: 1.300000 Total energy: -1134.073957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.073957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.497626 (E_RNA) where: Base-Base interactions energy: -805.894 where: short stacking energy: -327.898 Base-Backbone interact. energy: 6.651 local terms energy: -335.253842 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -72.806 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -95.635 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1016.627646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.627646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.305162 (E_RNA) where: Base-Base interactions energy: -738.285 where: short stacking energy: -308.105 Base-Backbone interact. energy: -1.507 local terms energy: -278.512753 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -77.487 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1458.175343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.175343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.371334 (E_RNA) where: Base-Base interactions energy: -1031.013 where: short stacking energy: -440.042 Base-Backbone interact. energy: -2.569 local terms energy: -424.789766 where: bonds (distance) C4'-P energy: -70.567 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -92.435 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -128.175 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1415.081245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.081245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.061502 (E_RNA) where: Base-Base interactions energy: -999.668 where: short stacking energy: -421.251 Base-Backbone interact. energy: -0.750 local terms energy: -415.643455 where: bonds (distance) C4'-P energy: -63.754 bonds (distance) P-C4' energy: -84.001 flat angles C4'-P-C4' energy: -84.321 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -128.329 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1391.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.167253 (E_RNA) where: Base-Base interactions energy: -986.081 where: short stacking energy: -426.941 Base-Backbone interact. energy: -1.624 local terms energy: -404.462270 where: bonds (distance) C4'-P energy: -67.407 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -80.275 flat angles P-C4'-P energy: -56.954 tors. eta vs tors. theta energy: -126.303 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1344.503578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.503578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.071829 (E_RNA) where: Base-Base interactions energy: -960.043 where: short stacking energy: -395.759 Base-Backbone interact. energy: -0.620 local terms energy: -384.409225 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -80.915 flat angles P-C4'-P energy: -53.128 tors. eta vs tors. theta energy: -120.293 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1303.603188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.603188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.906595 (E_RNA) where: Base-Base interactions energy: -918.355 where: short stacking energy: -372.900 Base-Backbone interact. energy: -1.757 local terms energy: -384.794640 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -73.128 flat angles C4'-P-C4' energy: -79.542 flat angles P-C4'-P energy: -60.874 tors. eta vs tors. theta energy: -111.616 Dist. restrs. and SS energy: 1.303 (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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1279.114013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.114013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.884212 (E_RNA) where: Base-Base interactions energy: -904.037 where: short stacking energy: -364.920 Base-Backbone interact. energy: -1.020 local terms energy: -374.827442 where: bonds (distance) C4'-P energy: -81.677 bonds (distance) P-C4' energy: -66.371 flat angles C4'-P-C4' energy: -76.583 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -99.185 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1186.732576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.732576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.830293 (E_RNA) where: Base-Base interactions energy: -842.460 where: short stacking energy: -343.652 Base-Backbone interact. energy: -4.479 local terms energy: -340.891681 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -96.519 Dist. restrs. and SS energy: 1.098 (S_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: 218 Temperature: 1.250000 Total energy: -1172.460754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.460754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.278572 (E_RNA) where: Base-Base interactions energy: -832.760 where: short stacking energy: -341.802 Base-Backbone interact. energy: 1.688 local terms energy: -347.206141 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -77.776 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -106.132 Dist. restrs. and SS energy: 5.818 (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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1139.866060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.866060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.082023 (E_RNA) where: Base-Base interactions energy: -806.193 where: short stacking energy: -342.084 Base-Backbone interact. energy: -1.198 local terms energy: -333.691376 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -64.440 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -96.853 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1028.036841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.036841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.793950 (E_RNA) where: Base-Base interactions energy: -738.238 where: short stacking energy: -290.057 Base-Backbone interact. energy: -1.469 local terms energy: -290.086252 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -64.384 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -74.907 Dist. restrs. and SS energy: 1.757 (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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1446.768124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.768124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.732450 (E_RNA) where: Base-Base interactions energy: -1011.449 where: short stacking energy: -435.072 Base-Backbone interact. energy: -0.285 local terms energy: -435.997909 where: bonds (distance) C4'-P energy: -75.923 bonds (distance) P-C4' energy: -71.477 flat angles C4'-P-C4' energy: -88.827 flat angles P-C4'-P energy: -72.164 tors. eta vs tors. theta energy: -127.607 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1430.681468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.681468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.410901 (E_RNA) where: Base-Base interactions energy: -999.989 where: short stacking energy: -423.781 Base-Backbone interact. energy: 1.504 local terms energy: -432.925438 where: bonds (distance) C4'-P energy: -69.834 bonds (distance) P-C4' energy: -86.944 flat angles C4'-P-C4' energy: -87.234 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -130.339 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1379.478980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.478980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.903066 (E_RNA) where: Base-Base interactions energy: -965.244 where: short stacking energy: -412.671 Base-Backbone interact. energy: -2.215 local terms energy: -412.443790 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -73.979 flat angles C4'-P-C4' energy: -86.021 flat angles P-C4'-P energy: -58.533 tors. eta vs tors. theta energy: -124.144 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: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1359.638818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.638818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.285271 (E_RNA) where: Base-Base interactions energy: -957.471 where: short stacking energy: -402.294 Base-Backbone interact. energy: -1.066 local terms energy: -401.748008 where: bonds (distance) C4'-P energy: -77.251 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -89.563 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -120.369 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1295.438657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.438657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.073898 (E_RNA) where: Base-Base interactions energy: -894.024 where: short stacking energy: -391.128 Base-Backbone interact. energy: -0.955 local terms energy: -402.095451 where: bonds (distance) C4'-P energy: -64.358 bonds (distance) P-C4' energy: -84.866 flat angles C4'-P-C4' energy: -82.972 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -118.073 Dist. restrs. and SS energy: 1.635 (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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1281.311894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.311894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.146625 (E_RNA) where: Base-Base interactions energy: -924.542 where: short stacking energy: -381.313 Base-Backbone interact. energy: -1.431 local terms energy: -359.173749 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -99.717 Dist. restrs. and SS energy: 3.835 (S_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: 219 Temperature: 1.200000 Total energy: -1198.623653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.623653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.377803 (E_RNA) where: Base-Base interactions energy: -848.686 where: short stacking energy: -359.951 Base-Backbone interact. energy: -2.160 local terms energy: -348.531768 where: bonds (distance) C4'-P energy: -67.151 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -71.653 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -94.561 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1158.935929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.935929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.651388 (E_RNA) where: Base-Base interactions energy: -841.431 where: short stacking energy: -360.944 Base-Backbone interact. energy: -0.288 local terms energy: -318.932483 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -72.135 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -104.952 Dist. restrs. and SS energy: 1.715 (S_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: 219 Temperature: 1.300000 Total energy: -1129.543277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.543277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.800057 (E_RNA) where: Base-Base interactions energy: -821.643 where: short stacking energy: -344.156 Base-Backbone interact. energy: -1.836 local terms energy: -306.321540 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -92.262 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: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1020.234103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.234103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.617393 (E_RNA) where: Base-Base interactions energy: -719.300 where: short stacking energy: -297.436 Base-Backbone interact. energy: -2.598 local terms energy: -298.719955 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -58.979 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -74.968 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: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1458.320400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.320400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.130734 (E_RNA) where: Base-Base interactions energy: -1021.742 where: short stacking energy: -450.293 Base-Backbone interact. energy: -1.491 local terms energy: -435.898460 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -72.723 flat angles C4'-P-C4' energy: -94.946 flat angles P-C4'-P energy: -69.076 tors. eta vs tors. theta energy: -134.411 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: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1427.061712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.061712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.800558 (E_RNA) where: Base-Base interactions energy: -1010.495 where: short stacking energy: -429.314 Base-Backbone interact. energy: -1.164 local terms energy: -416.141483 where: bonds (distance) C4'-P energy: -78.027 bonds (distance) P-C4' energy: -77.699 flat angles C4'-P-C4' energy: -81.636 flat angles P-C4'-P energy: -54.028 tors. eta vs tors. theta energy: -124.750 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1394.884320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.884320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.303139 (E_RNA) where: Base-Base interactions energy: -972.399 where: short stacking energy: -422.989 Base-Backbone interact. energy: -1.175 local terms energy: -421.728886 where: bonds (distance) C4'-P energy: -75.541 bonds (distance) P-C4' energy: -70.564 flat angles C4'-P-C4' energy: -83.042 flat angles P-C4'-P energy: -68.891 tors. eta vs tors. theta energy: -123.691 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1365.704134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.704134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.096876 (E_RNA) where: Base-Base interactions energy: -961.476 where: short stacking energy: -416.343 Base-Backbone interact. energy: -2.143 local terms energy: -402.477980 where: bonds (distance) C4'-P energy: -67.156 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -89.610 flat angles P-C4'-P energy: -65.595 tors. eta vs tors. theta energy: -128.672 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1325.665529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.665529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.116753 (E_RNA) where: Base-Base interactions energy: -923.230 where: short stacking energy: -403.078 Base-Backbone interact. energy: -1.726 local terms energy: -401.160027 where: bonds (distance) C4'-P energy: -70.127 bonds (distance) P-C4' energy: -72.877 flat angles C4'-P-C4' energy: -87.761 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -117.581 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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1260.123218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.123218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.821921 (E_RNA) where: Base-Base interactions energy: -909.422 where: short stacking energy: -379.138 Base-Backbone interact. energy: -3.000 local terms energy: -350.400316 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -69.549 flat angles C4'-P-C4' energy: -80.593 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -98.458 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1209.078422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.078422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.410310 (E_RNA) where: Base-Base interactions energy: -867.980 where: short stacking energy: -372.166 Base-Backbone interact. energy: 0.658 local terms energy: -343.088322 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -76.000 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -101.275 Dist. restrs. and SS energy: 1.332 (S_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: 220 Temperature: 1.250000 Total energy: -1169.662227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.662227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.831389 (E_RNA) where: Base-Base interactions energy: -832.971 where: short stacking energy: -330.639 Base-Backbone interact. energy: 1.160 local terms energy: -339.020605 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -94.144 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: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1031.355382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.355382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.402168 (E_RNA) where: Base-Base interactions energy: -716.313 where: short stacking energy: -304.381 Base-Backbone interact. energy: 0.075 local terms energy: -316.164433 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -71.132 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -79.801 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1003.458319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.458319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.539344 (E_RNA) where: Base-Base interactions energy: -729.797 where: short stacking energy: -296.624 Base-Backbone interact. energy: -3.178 local terms energy: -271.564021 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -80.460 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1448.446665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.446665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.852662 (E_RNA) where: Base-Base interactions energy: -1007.778 where: short stacking energy: -444.431 Base-Backbone interact. energy: -2.249 local terms energy: -438.826090 where: bonds (distance) C4'-P energy: -77.705 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -91.696 flat angles P-C4'-P energy: -64.947 tors. eta vs tors. theta energy: -136.903 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: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1415.165159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.165159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.692510 (E_RNA) where: Base-Base interactions energy: -1003.779 where: short stacking energy: -424.332 Base-Backbone interact. energy: 0.353 local terms energy: -412.266748 where: bonds (distance) C4'-P energy: -72.083 bonds (distance) P-C4' energy: -77.363 flat angles C4'-P-C4' energy: -80.883 flat angles P-C4'-P energy: -59.522 tors. eta vs tors. theta energy: -122.416 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1398.441266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.441266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.770775 (E_RNA) where: Base-Base interactions energy: -999.137 where: short stacking energy: -434.684 Base-Backbone interact. energy: 0.288 local terms energy: -399.921667 where: bonds (distance) C4'-P energy: -69.570 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -87.337 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -122.667 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1360.284983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.284983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.927332 (E_RNA) where: Base-Base interactions energy: -948.124 where: short stacking energy: -397.438 Base-Backbone interact. energy: -1.272 local terms energy: -411.532152 where: bonds (distance) C4'-P energy: -73.390 bonds (distance) P-C4' energy: -75.349 flat angles C4'-P-C4' energy: -80.546 flat angles P-C4'-P energy: -60.079 tors. eta vs tors. theta energy: -122.168 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: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1305.991574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.991574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.194408 (E_RNA) where: Base-Base interactions energy: -906.372 where: short stacking energy: -383.392 Base-Backbone interact. energy: -0.410 local terms energy: -399.412718 where: bonds (distance) C4'-P energy: -73.286 bonds (distance) P-C4' energy: -78.575 flat angles C4'-P-C4' energy: -85.671 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -115.348 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1237.213698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.213698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.258687 (E_RNA) where: Base-Base interactions energy: -887.324 where: short stacking energy: -363.816 Base-Backbone interact. energy: -1.761 local terms energy: -353.173943 where: bonds (distance) C4'-P energy: -64.230 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -78.579 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -101.913 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1174.459307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.459307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.472945 (E_RNA) where: Base-Base interactions energy: -841.033 where: short stacking energy: -359.185 Base-Backbone interact. energy: -1.029 local terms energy: -335.411705 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -85.142 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -96.155 Dist. restrs. and SS energy: 3.014 (S_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: 221 Temperature: 1.250000 Total energy: -1169.519920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.519920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.016392 (E_RNA) where: Base-Base interactions energy: -813.291 where: short stacking energy: -339.179 Base-Backbone interact. energy: -1.476 local terms energy: -355.249224 where: bonds (distance) C4'-P energy: -63.792 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -71.182 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -99.275 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1046.409239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.409239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.182337 (E_RNA) where: Base-Base interactions energy: -741.162 where: short stacking energy: -290.793 Base-Backbone interact. energy: -1.558 local terms energy: -305.461749 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -81.507 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1026.726790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.726790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.329057 (E_RNA) where: Base-Base interactions energy: -740.105 where: short stacking energy: -311.516 Base-Backbone interact. energy: -0.383 local terms energy: -287.841191 where: bonds (distance) C4'-P energy: -63.461 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -76.150 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1452.311437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.311437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.790387 (E_RNA) where: Base-Base interactions energy: -1021.592 where: short stacking energy: -437.539 Base-Backbone interact. energy: -1.231 local terms energy: -429.967592 where: bonds (distance) C4'-P energy: -69.734 bonds (distance) P-C4' energy: -73.715 flat angles C4'-P-C4' energy: -85.436 flat angles P-C4'-P energy: -70.201 tors. eta vs tors. theta energy: -130.881 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1431.889459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.889459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.198710 (E_RNA) where: Base-Base interactions energy: -1029.083 where: short stacking energy: -430.768 Base-Backbone interact. energy: 3.624 local terms energy: -407.740427 where: bonds (distance) C4'-P energy: -66.559 bonds (distance) P-C4' energy: -77.435 flat angles C4'-P-C4' energy: -83.671 flat angles P-C4'-P energy: -59.067 tors. eta vs tors. theta energy: -121.008 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: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1391.872290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.872290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.637214 (E_RNA) where: Base-Base interactions energy: -987.337 where: short stacking energy: -412.706 Base-Backbone interact. energy: 5.437 local terms energy: -410.737123 where: bonds (distance) C4'-P energy: -71.818 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -86.504 flat angles P-C4'-P energy: -58.898 tors. eta vs tors. theta energy: -123.335 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1349.841332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.841332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.594147 (E_RNA) where: Base-Base interactions energy: -962.266 where: short stacking energy: -405.178 Base-Backbone interact. energy: -2.997 local terms energy: -385.330971 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -76.419 flat angles C4'-P-C4' energy: -82.679 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -114.708 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1304.184647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.184647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.062781 (E_RNA) where: Base-Base interactions energy: -928.883 where: short stacking energy: -382.920 Base-Backbone interact. energy: -1.439 local terms energy: -374.740358 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -86.110 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -118.119 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1232.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.738062 (E_RNA) where: Base-Base interactions energy: -890.518 where: short stacking energy: -346.411 Base-Backbone interact. energy: -1.129 local terms energy: -344.091493 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -80.313 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -99.463 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1211.979366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.979366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.279119 (E_RNA) where: Base-Base interactions energy: -879.865 where: short stacking energy: -365.795 Base-Backbone interact. energy: 0.786 local terms energy: -338.200149 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -74.245 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -112.681 Dist. restrs. and SS energy: 5.300 (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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1118.818778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.818778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.434202 (E_RNA) where: Base-Base interactions energy: -802.195 where: short stacking energy: -322.883 Base-Backbone interact. energy: 4.892 local terms energy: -322.130938 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -76.658 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -74.027 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1075.155925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.155925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.241854 (E_RNA) where: Base-Base interactions energy: -734.697 where: short stacking energy: -306.368 Base-Backbone interact. energy: -0.994 local terms energy: -341.550641 where: bonds (distance) C4'-P energy: -72.121 bonds (distance) P-C4' energy: -73.819 flat angles C4'-P-C4' energy: -73.662 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -81.103 Dist. restrs. and SS energy: 2.086 (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: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -971.655788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.655788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.817059 (E_RNA) where: Base-Base interactions energy: -664.656 where: short stacking energy: -266.843 Base-Backbone interact. energy: -1.393 local terms energy: -306.768232 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -67.314 Dist. restrs. and SS energy: 1.161 (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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1433.421978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.421978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.929706 (E_RNA) where: Base-Base interactions energy: -991.483 where: short stacking energy: -444.401 Base-Backbone interact. energy: -1.024 local terms energy: -441.423320 where: bonds (distance) C4'-P energy: -80.509 bonds (distance) P-C4' energy: -77.568 flat angles C4'-P-C4' energy: -91.614 flat angles P-C4'-P energy: -63.827 tors. eta vs tors. theta energy: -127.906 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1448.596133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.596133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.096248 (E_RNA) where: Base-Base interactions energy: -1014.292 where: short stacking energy: -424.977 Base-Backbone interact. energy: -0.194 local terms energy: -434.610029 where: bonds (distance) C4'-P energy: -74.827 bonds (distance) P-C4' energy: -75.680 flat angles C4'-P-C4' energy: -90.548 flat angles P-C4'-P energy: -61.627 tors. eta vs tors. theta energy: -131.927 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1379.154488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.154488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.388805 (E_RNA) where: Base-Base interactions energy: -988.878 where: short stacking energy: -420.764 Base-Backbone interact. energy: -1.686 local terms energy: -388.824699 where: bonds (distance) C4'-P energy: -68.866 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -83.460 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -124.167 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1338.326181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.326181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.879957 (E_RNA) where: Base-Base interactions energy: -933.417 where: short stacking energy: -401.793 Base-Backbone interact. energy: -2.063 local terms energy: -403.400191 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -69.757 flat angles C4'-P-C4' energy: -91.650 flat angles P-C4'-P energy: -59.585 tors. eta vs tors. theta energy: -121.397 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1273.638968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.638968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.606161 (E_RNA) where: Base-Base interactions energy: -903.989 where: short stacking energy: -380.354 Base-Backbone interact. energy: -1.487 local terms energy: -369.130325 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -69.223 flat angles C4'-P-C4' energy: -72.411 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -108.256 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: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1237.820515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.820515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.510024 (E_RNA) where: Base-Base interactions energy: -909.770 where: short stacking energy: -364.163 Base-Backbone interact. energy: 0.244 local terms energy: -331.984169 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -73.946 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -106.088 Dist. restrs. and SS energy: 3.690 (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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1220.467650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.467650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.668601 (E_RNA) where: Base-Base interactions energy: -859.477 where: short stacking energy: -368.473 Base-Backbone interact. energy: -0.272 local terms energy: -361.919155 where: bonds (distance) C4'-P energy: -68.517 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -87.988 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -112.741 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1091.724828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.724828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.059407 (E_RNA) where: Base-Base interactions energy: -757.081 where: short stacking energy: -320.722 Base-Backbone interact. energy: -1.394 local terms energy: -334.584532 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -79.834 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -81.958 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1118.414598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.414598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.606694 (E_RNA) where: Base-Base interactions energy: -803.103 where: short stacking energy: -326.922 Base-Backbone interact. energy: -0.767 local terms energy: -320.737074 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -67.281 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -91.810 Dist. restrs. and SS energy: 6.192 (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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -998.117496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.117496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.368181 (E_RNA) where: Base-Base interactions energy: -705.314 where: short stacking energy: -286.991 Base-Backbone interact. energy: 0.974 local terms energy: -298.028363 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -68.919 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -80.291 Dist. restrs. and SS energy: 4.251 (S_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: 224 Temperature: 0.900000 Total energy: -1459.299422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.299422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.623777 (E_RNA) where: Base-Base interactions energy: -1032.084 where: short stacking energy: -442.839 Base-Backbone interact. energy: -2.887 local terms energy: -424.653241 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -81.412 flat angles C4'-P-C4' energy: -88.273 flat angles P-C4'-P energy: -65.383 tors. eta vs tors. theta energy: -123.518 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1409.519817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.519817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.289049 (E_RNA) where: Base-Base interactions energy: -995.553 where: short stacking energy: -418.901 Base-Backbone interact. energy: -0.466 local terms energy: -414.270011 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -80.950 flat angles C4'-P-C4' energy: -89.059 flat angles P-C4'-P energy: -64.180 tors. eta vs tors. theta energy: -118.553 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1392.812460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.812460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.337702 (E_RNA) where: Base-Base interactions energy: -986.157 where: short stacking energy: -417.651 Base-Backbone interact. energy: -1.570 local terms energy: -405.610743 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -71.571 flat angles C4'-P-C4' energy: -85.579 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -123.693 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1346.263465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.263465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.848777 (E_RNA) where: Base-Base interactions energy: -946.870 where: short stacking energy: -417.745 Base-Backbone interact. energy: -1.653 local terms energy: -398.325695 where: bonds (distance) C4'-P energy: -64.325 bonds (distance) P-C4' energy: -70.853 flat angles C4'-P-C4' energy: -89.012 flat angles P-C4'-P energy: -56.639 tors. eta vs tors. theta energy: -117.497 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1284.128882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.128882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.866472 (E_RNA) where: Base-Base interactions energy: -913.178 where: short stacking energy: -385.563 Base-Backbone interact. energy: -0.371 local terms energy: -371.317663 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -80.639 flat angles C4'-P-C4' energy: -77.033 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -112.078 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1198.831242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.831242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.045716 (E_RNA) where: Base-Base interactions energy: -851.859 where: short stacking energy: -375.135 Base-Backbone interact. energy: -0.060 local terms energy: -348.126370 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -72.567 flat angles C4'-P-C4' energy: -77.960 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -102.548 Dist. restrs. and SS energy: 1.214 (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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1214.305955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.305955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.159213 (E_RNA) where: Base-Base interactions energy: -851.357 where: short stacking energy: -358.960 Base-Backbone interact. energy: -1.924 local terms energy: -363.877896 where: bonds (distance) C4'-P energy: -68.107 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -80.215 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -109.736 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1116.222412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.222412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.546435 (E_RNA) where: Base-Base interactions energy: -763.923 where: short stacking energy: -315.882 Base-Backbone interact. energy: -3.002 local terms energy: -350.621372 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -70.057 flat angles C4'-P-C4' energy: -84.921 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -84.233 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: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1151.202852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.202852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.119940 (E_RNA) where: Base-Base interactions energy: -808.302 where: short stacking energy: -337.369 Base-Backbone interact. energy: -2.482 local terms energy: -342.336523 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -74.378 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -94.558 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -995.300152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.300152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.726312 (E_RNA) where: Base-Base interactions energy: -677.469 where: short stacking energy: -279.152 Base-Backbone interact. energy: -1.261 local terms energy: -317.996673 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -71.339 flat angles C4'-P-C4' energy: -74.261 flat angles P-C4'-P energy: -42.720 tors. eta vs tors. theta energy: -67.450 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1459.987897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.987897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.235049 (E_RNA) where: Base-Base interactions energy: -1021.528 where: short stacking energy: -428.936 Base-Backbone interact. energy: 0.668 local terms energy: -439.375127 where: bonds (distance) C4'-P energy: -84.966 bonds (distance) P-C4' energy: -79.476 flat angles C4'-P-C4' energy: -88.769 flat angles P-C4'-P energy: -57.789 tors. eta vs tors. theta energy: -128.375 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1431.418752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.418752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.354325 (E_RNA) where: Base-Base interactions energy: -1008.898 where: short stacking energy: -426.416 Base-Backbone interact. energy: -0.112 local terms energy: -423.344226 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -77.942 flat angles C4'-P-C4' energy: -91.641 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -126.028 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: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1395.395020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.395020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.159978 (E_RNA) where: Base-Base interactions energy: -987.847 where: short stacking energy: -413.685 Base-Backbone interact. energy: -1.668 local terms energy: -406.645248 where: bonds (distance) C4'-P energy: -70.278 bonds (distance) P-C4' energy: -77.548 flat angles C4'-P-C4' energy: -82.726 flat angles P-C4'-P energy: -55.705 tors. eta vs tors. theta energy: -120.389 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: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1351.026992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.026992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.072249 (E_RNA) where: Base-Base interactions energy: -934.532 where: short stacking energy: -407.271 Base-Backbone interact. energy: 1.983 local terms energy: -419.523071 where: bonds (distance) C4'-P energy: -71.923 bonds (distance) P-C4' energy: -82.341 flat angles C4'-P-C4' energy: -85.592 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -130.442 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1304.922695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.922695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.061105 (E_RNA) where: Base-Base interactions energy: -920.499 where: short stacking energy: -381.920 Base-Backbone interact. energy: -1.355 local terms energy: -384.207114 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -72.564 flat angles C4'-P-C4' energy: -82.900 flat angles P-C4'-P energy: -60.620 tors. eta vs tors. theta energy: -112.605 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1261.417348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.417348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.561455 (E_RNA) where: Base-Base interactions energy: -902.714 where: short stacking energy: -365.573 Base-Backbone interact. energy: -1.034 local terms energy: -359.814397 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -81.557 flat angles P-C4'-P energy: -57.658 tors. eta vs tors. theta energy: -104.895 Dist. restrs. and SS energy: 2.144 (S_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: 225 Temperature: 1.200000 Total energy: -1210.833231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.833231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.568577 (E_RNA) where: Base-Base interactions energy: -852.407 where: short stacking energy: -346.231 Base-Backbone interact. energy: -1.408 local terms energy: -360.753113 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -67.377 flat angles C4'-P-C4' energy: -76.555 flat angles P-C4'-P energy: -49.317 tors. eta vs tors. theta energy: -107.049 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1190.978182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.978182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.709021 (E_RNA) where: Base-Base interactions energy: -841.589 where: short stacking energy: -344.649 Base-Backbone interact. energy: -0.302 local terms energy: -349.817485 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -85.253 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -100.994 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1120.733506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.733506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.511065 (E_RNA) where: Base-Base interactions energy: -788.016 where: short stacking energy: -347.001 Base-Backbone interact. energy: -1.858 local terms energy: -331.636936 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -63.866 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -95.259 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -954.553452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.553452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.735725 (E_RNA) where: Base-Base interactions energy: -663.999 where: short stacking energy: -259.240 Base-Backbone interact. energy: -0.997 local terms energy: -290.739911 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -71.573 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1444.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.629588 (E_RNA) where: Base-Base interactions energy: -1032.818 where: short stacking energy: -446.777 Base-Backbone interact. energy: 2.549 local terms energy: -415.360513 where: bonds (distance) C4'-P energy: -69.168 bonds (distance) P-C4' energy: -73.170 flat angles C4'-P-C4' energy: -83.521 flat angles P-C4'-P energy: -62.214 tors. eta vs tors. theta energy: -127.288 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1431.111616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.111616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.693807 (E_RNA) where: Base-Base interactions energy: -1020.539 where: short stacking energy: -431.366 Base-Backbone interact. energy: -2.727 local terms energy: -408.428322 where: bonds (distance) C4'-P energy: -71.326 bonds (distance) P-C4' energy: -72.613 flat angles C4'-P-C4' energy: -85.464 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -121.858 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1384.796608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.796608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.225124 (E_RNA) where: Base-Base interactions energy: -990.539 where: short stacking energy: -414.872 Base-Backbone interact. energy: -1.191 local terms energy: -393.494686 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -66.810 flat angles C4'-P-C4' energy: -82.974 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -119.428 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1367.395078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.395078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.707543 (E_RNA) where: Base-Base interactions energy: -951.336 where: short stacking energy: -402.847 Base-Backbone interact. energy: -2.922 local terms energy: -413.449887 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -70.052 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -66.603 tors. eta vs tors. theta energy: -125.128 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1291.971608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.971608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.759762 (E_RNA) where: Base-Base interactions energy: -891.261 where: short stacking energy: -368.429 Base-Backbone interact. energy: -1.519 local terms energy: -399.979154 where: bonds (distance) C4'-P energy: -64.045 bonds (distance) P-C4' energy: -83.513 flat angles C4'-P-C4' energy: -83.295 flat angles P-C4'-P energy: -55.668 tors. eta vs tors. theta energy: -113.458 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1267.602824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.602824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.089935 (E_RNA) where: Base-Base interactions energy: -903.048 where: short stacking energy: -391.637 Base-Backbone interact. energy: 2.155 local terms energy: -369.196467 where: bonds (distance) C4'-P energy: -71.282 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -56.164 tors. eta vs tors. theta energy: -105.587 Dist. restrs. and SS energy: 2.487 (S_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: 226 Temperature: 1.200000 Total energy: -1189.908440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.908440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.874436 (E_RNA) where: Base-Base interactions energy: -858.775 where: short stacking energy: -357.340 Base-Backbone interact. energy: 3.995 local terms energy: -338.094502 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -76.723 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -99.341 Dist. restrs. and SS energy: 2.966 (S_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: 226 Temperature: 1.250000 Total energy: -1187.297104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.297104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.043158 (E_RNA) where: Base-Base interactions energy: -843.709 where: short stacking energy: -340.944 Base-Backbone interact. energy: 1.998 local terms energy: -346.332051 where: bonds (distance) C4'-P energy: -57.137 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -73.250 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -98.566 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1007.637463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.637463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.736812 (E_RNA) where: Base-Base interactions energy: -703.945 where: short stacking energy: -312.531 Base-Backbone interact. energy: -2.840 local terms energy: -301.951672 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -80.717 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -73.793 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: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1076.691652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.691652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.401435 (E_RNA) where: Base-Base interactions energy: -751.013 where: short stacking energy: -294.240 Base-Backbone interact. energy: -0.901 local terms energy: -325.487743 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -74.458 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -88.437 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1459.764928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.764928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.152853 (E_RNA) where: Base-Base interactions energy: -1019.515 where: short stacking energy: -442.880 Base-Backbone interact. energy: -1.365 local terms energy: -439.273202 where: bonds (distance) C4'-P energy: -79.785 bonds (distance) P-C4' energy: -82.979 flat angles C4'-P-C4' energy: -86.923 flat angles P-C4'-P energy: -62.663 tors. eta vs tors. theta energy: -126.924 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1412.720571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.720571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.190814 (E_RNA) where: Base-Base interactions energy: -1005.503 where: short stacking energy: -418.704 Base-Backbone interact. energy: -0.339 local terms energy: -407.349083 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -78.183 flat angles C4'-P-C4' energy: -87.790 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -124.337 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1376.662805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.662805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.058411 (E_RNA) where: Base-Base interactions energy: -962.276 where: short stacking energy: -399.645 Base-Backbone interact. energy: -0.758 local terms energy: -414.025281 where: bonds (distance) C4'-P energy: -74.897 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -87.944 flat angles P-C4'-P energy: -62.195 tors. eta vs tors. theta energy: -116.970 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1314.317900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.317900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.997699 (E_RNA) where: Base-Base interactions energy: -927.170 where: short stacking energy: -397.013 Base-Backbone interact. energy: -0.342 local terms energy: -387.485325 where: bonds (distance) C4'-P energy: -67.759 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -85.639 flat angles P-C4'-P energy: -56.360 tors. eta vs tors. theta energy: -114.481 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: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1293.394638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.394638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.392946 (E_RNA) where: Base-Base interactions energy: -924.337 where: short stacking energy: -401.606 Base-Backbone interact. energy: 0.080 local terms energy: -370.135708 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -80.323 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -115.591 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1253.330685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.330685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.604955 (E_RNA) where: Base-Base interactions energy: -898.330 where: short stacking energy: -400.637 Base-Backbone interact. energy: -0.647 local terms energy: -357.628380 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -65.396 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -111.159 Dist. restrs. and SS energy: 3.274 (S_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: 227 Temperature: 1.200000 Total energy: -1192.594575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.594575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.375820 (E_RNA) where: Base-Base interactions energy: -857.475 where: short stacking energy: -336.382 Base-Backbone interact. energy: 2.081 local terms energy: -338.981620 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -72.164 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -93.364 Dist. restrs. and SS energy: 1.781 (S_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: -1194.620537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.620537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.010344 (E_RNA) where: Base-Base interactions energy: -866.556 where: short stacking energy: -363.123 Base-Backbone interact. energy: -1.673 local terms energy: -326.781290 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -77.303 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -101.835 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: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1038.156185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.156185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.962652 (E_RNA) where: Base-Base interactions energy: -738.018 where: short stacking energy: -300.244 Base-Backbone interact. energy: -1.269 local terms energy: -300.674896 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -74.915 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: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1002.305326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.305326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.519360 (E_RNA) where: Base-Base interactions energy: -683.741 where: short stacking energy: -291.646 Base-Backbone interact. energy: -1.018 local terms energy: -320.760482 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -85.265 Dist. restrs. and SS energy: 3.214 (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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1447.116150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.116150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.620261 (E_RNA) where: Base-Base interactions energy: -1021.194 where: short stacking energy: -431.653 Base-Backbone interact. energy: -1.828 local terms energy: -424.598665 where: bonds (distance) C4'-P energy: -71.166 bonds (distance) P-C4' energy: -83.086 flat angles C4'-P-C4' energy: -89.377 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -123.065 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1426.341216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.341216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.895316 (E_RNA) where: Base-Base interactions energy: -1014.613 where: short stacking energy: -437.183 Base-Backbone interact. energy: 3.397 local terms energy: -415.678900 where: bonds (distance) C4'-P energy: -76.085 bonds (distance) P-C4' energy: -72.013 flat angles C4'-P-C4' energy: -88.664 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -125.057 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1365.898613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.898613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.447514 (E_RNA) where: Base-Base interactions energy: -948.505 where: short stacking energy: -418.155 Base-Backbone interact. energy: -1.050 local terms energy: -416.892339 where: bonds (distance) C4'-P energy: -76.817 bonds (distance) P-C4' energy: -83.764 flat angles C4'-P-C4' energy: -83.141 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -116.070 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: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1361.144711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.144711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.438126 (E_RNA) where: Base-Base interactions energy: -978.052 where: short stacking energy: -401.160 Base-Backbone interact. energy: 0.673 local terms energy: -384.059479 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -84.279 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -117.295 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: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1324.358705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.358705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.514862 (E_RNA) where: Base-Base interactions energy: -949.385 where: short stacking energy: -415.133 Base-Backbone interact. energy: -0.719 local terms energy: -375.410037 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -83.773 flat angles P-C4'-P energy: -58.031 tors. eta vs tors. theta energy: -117.640 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1222.049353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.049353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.222545 (E_RNA) where: Base-Base interactions energy: -861.011 where: short stacking energy: -352.605 Base-Backbone interact. energy: -0.716 local terms energy: -361.495347 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -81.776 flat angles P-C4'-P energy: -55.000 tors. eta vs tors. theta energy: -104.460 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1222.770452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.770452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.214579 (E_RNA) where: Base-Base interactions energy: -890.803 where: short stacking energy: -375.008 Base-Backbone interact. energy: 2.462 local terms energy: -335.873758 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -83.889 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -108.627 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1159.845985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.845985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.918353 (E_RNA) where: Base-Base interactions energy: -809.840 where: short stacking energy: -334.063 Base-Backbone interact. energy: -0.314 local terms energy: -351.764654 where: bonds (distance) C4'-P energy: -67.047 bonds (distance) P-C4' energy: -79.625 flat angles C4'-P-C4' energy: -79.355 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -90.020 Dist. restrs. and SS energy: 2.072 (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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1051.823294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.823294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.283483 (E_RNA) where: Base-Base interactions energy: -717.710 where: short stacking energy: -298.750 Base-Backbone interact. energy: -1.286 local terms energy: -334.287532 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -71.934 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -81.144 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1022.675369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.675369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.186935 (E_RNA) where: Base-Base interactions energy: -709.590 where: short stacking energy: -281.393 Base-Backbone interact. energy: -2.096 local terms energy: -312.500972 where: bonds (distance) C4'-P energy: -63.886 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -77.231 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -74.173 Dist. restrs. and SS energy: 1.512 (S_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: 229 Temperature: 0.900000 Total energy: -1433.214039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.214039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.803440 (E_RNA) where: Base-Base interactions energy: -1024.649 where: short stacking energy: -438.055 Base-Backbone interact. energy: -0.056 local terms energy: -409.098006 where: bonds (distance) C4'-P energy: -67.332 bonds (distance) P-C4' energy: -72.798 flat angles C4'-P-C4' energy: -84.766 flat angles P-C4'-P energy: -60.798 tors. eta vs tors. theta energy: -123.403 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1434.897786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.897786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.163118 (E_RNA) where: Base-Base interactions energy: -1024.088 where: short stacking energy: -447.698 Base-Backbone interact. energy: -0.965 local terms energy: -410.109950 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -91.225 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -128.012 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1374.295848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.295848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.716233 (E_RNA) where: Base-Base interactions energy: -979.091 where: short stacking energy: -412.390 Base-Backbone interact. energy: -1.477 local terms energy: -394.148119 where: bonds (distance) C4'-P energy: -74.084 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -81.230 flat angles P-C4'-P energy: -54.725 tors. eta vs tors. theta energy: -120.595 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1347.419226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.419226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.629277 (E_RNA) where: Base-Base interactions energy: -949.143 where: short stacking energy: -409.430 Base-Backbone interact. energy: -0.664 local terms energy: -397.822711 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -84.309 flat angles P-C4'-P energy: -59.303 tors. eta vs tors. theta energy: -116.478 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: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1318.957957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.957957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.353207 (E_RNA) where: Base-Base interactions energy: -938.077 where: short stacking energy: -408.083 Base-Backbone interact. energy: -1.512 local terms energy: -380.764298 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -88.566 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -121.356 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1255.776822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.776822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.216372 (E_RNA) where: Base-Base interactions energy: -879.398 where: short stacking energy: -387.633 Base-Backbone interact. energy: 0.404 local terms energy: -379.221724 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -68.010 flat angles C4'-P-C4' energy: -83.394 flat angles P-C4'-P energy: -58.375 tors. eta vs tors. theta energy: -110.113 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1205.803161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.803161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.247746 (E_RNA) where: Base-Base interactions energy: -867.191 where: short stacking energy: -365.763 Base-Backbone interact. energy: -1.050 local terms energy: -339.006836 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -65.112 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -102.321 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1128.634532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.634532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.639956 (E_RNA) where: Base-Base interactions energy: -805.079 where: short stacking energy: -326.450 Base-Backbone interact. energy: 0.034 local terms energy: -325.594554 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -72.458 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -94.954 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1047.945323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.945323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.126318 (E_RNA) where: Base-Base interactions energy: -711.713 where: short stacking energy: -302.115 Base-Backbone interact. energy: -1.998 local terms energy: -336.415487 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -70.258 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -86.098 Dist. restrs. and SS energy: 2.181 (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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1034.972041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.972041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.642643 (E_RNA) where: Base-Base interactions energy: -731.673 where: short stacking energy: -304.303 Base-Backbone interact. energy: -1.815 local terms energy: -302.155019 where: bonds (distance) C4'-P energy: -64.525 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -73.867 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1450.269209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.269209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.411631 (E_RNA) where: Base-Base interactions energy: -1040.134 where: short stacking energy: -422.251 Base-Backbone interact. energy: -1.121 local terms energy: -409.157581 where: bonds (distance) C4'-P energy: -64.976 bonds (distance) P-C4' energy: -80.117 flat angles C4'-P-C4' energy: -84.452 flat angles P-C4'-P energy: -62.288 tors. eta vs tors. theta energy: -117.325 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1427.689226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.689226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.934629 (E_RNA) where: Base-Base interactions energy: -1011.699 where: short stacking energy: -433.126 Base-Backbone interact. energy: -2.518 local terms energy: -414.717296 where: bonds (distance) C4'-P energy: -75.291 bonds (distance) P-C4' energy: -71.790 flat angles C4'-P-C4' energy: -82.945 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -128.610 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: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1401.882512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.882512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.097427 (E_RNA) where: Base-Base interactions energy: -979.380 where: short stacking energy: -413.553 Base-Backbone interact. energy: -2.385 local terms energy: -420.332909 where: bonds (distance) C4'-P energy: -78.353 bonds (distance) P-C4' energy: -74.141 flat angles C4'-P-C4' energy: -88.803 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -120.474 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1343.274226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.274226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.836490 (E_RNA) where: Base-Base interactions energy: -946.293 where: short stacking energy: -407.798 Base-Backbone interact. energy: 4.634 local terms energy: -403.178098 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -81.279 flat angles P-C4'-P energy: -57.108 tors. eta vs tors. theta energy: -126.543 Dist. restrs. and SS energy: 1.562 (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: 230 Temperature: 1.100000 Total energy: -1310.564689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.564689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.128655 (E_RNA) where: Base-Base interactions energy: -930.625 where: short stacking energy: -385.918 Base-Backbone interact. energy: -0.829 local terms energy: -379.674292 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -52.482 tors. eta vs tors. theta energy: -123.421 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1239.395913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.395913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.396784 (E_RNA) where: Base-Base interactions energy: -863.061 where: short stacking energy: -363.183 Base-Backbone interact. energy: 0.568 local terms energy: -377.903070 where: bonds (distance) C4'-P energy: -75.370 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -83.484 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -107.382 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1221.566606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.566606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.135843 (E_RNA) where: Base-Base interactions energy: -868.745 where: short stacking energy: -358.052 Base-Backbone interact. energy: 5.494 local terms energy: -359.885210 where: bonds (distance) C4'-P energy: -71.993 bonds (distance) P-C4' energy: -73.495 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -102.842 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1145.028942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.028942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.266238 (E_RNA) where: Base-Base interactions energy: -806.142 where: short stacking energy: -350.486 Base-Backbone interact. energy: -0.353 local terms energy: -340.771803 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -81.585 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -99.536 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1073.097709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.097709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.543995 (E_RNA) where: Base-Base interactions energy: -757.243 where: short stacking energy: -332.895 Base-Backbone interact. energy: -0.450 local terms energy: -316.851211 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -72.489 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -94.154 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1003.510498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.510498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.658728 (E_RNA) where: Base-Base interactions energy: -725.091 where: short stacking energy: -289.153 Base-Backbone interact. energy: 1.724 local terms energy: -281.291740 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -74.618 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1459.000563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.000563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.002641 (E_RNA) where: Base-Base interactions energy: -1023.658 where: short stacking energy: -418.120 Base-Backbone interact. energy: -1.465 local terms energy: -434.879430 where: bonds (distance) C4'-P energy: -81.835 bonds (distance) P-C4' energy: -81.881 flat angles C4'-P-C4' energy: -89.331 flat angles P-C4'-P energy: -61.310 tors. eta vs tors. theta energy: -120.523 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1402.254127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.254127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.690466 (E_RNA) where: Base-Base interactions energy: -984.569 where: short stacking energy: -428.798 Base-Backbone interact. energy: -0.230 local terms energy: -417.891582 where: bonds (distance) C4'-P energy: -72.652 bonds (distance) P-C4' energy: -70.877 flat angles C4'-P-C4' energy: -87.954 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -126.454 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1393.894737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.894737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.588521 (E_RNA) where: Base-Base interactions energy: -1005.125 where: short stacking energy: -433.479 Base-Backbone interact. energy: -1.817 local terms energy: -387.645770 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -74.992 flat angles P-C4'-P energy: -60.892 tors. eta vs tors. theta energy: -122.016 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1365.025666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.025666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.467536 (E_RNA) where: Base-Base interactions energy: -946.610 where: short stacking energy: -428.631 Base-Backbone interact. energy: -0.958 local terms energy: -417.900239 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -71.126 flat angles C4'-P-C4' energy: -91.143 flat angles P-C4'-P energy: -59.842 tors. eta vs tors. theta energy: -125.437 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1334.217130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.217130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.385825 (E_RNA) where: Base-Base interactions energy: -914.719 where: short stacking energy: -400.196 Base-Backbone interact. energy: 0.116 local terms energy: -420.782237 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -82.409 flat angles C4'-P-C4' energy: -85.462 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -123.176 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: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1238.507416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.507416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.666538 (E_RNA) where: Base-Base interactions energy: -877.066 where: short stacking energy: -372.226 Base-Backbone interact. energy: -2.316 local terms energy: -360.284527 where: bonds (distance) C4'-P energy: -74.747 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -74.803 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -107.774 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1235.293591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.293591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.278880 (E_RNA) where: Base-Base interactions energy: -881.615 where: short stacking energy: -376.159 Base-Backbone interact. energy: -0.063 local terms energy: -354.600716 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -75.138 flat angles C4'-P-C4' energy: -76.818 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -111.673 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1156.808553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.808553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.195491 (E_RNA) where: Base-Base interactions energy: -825.141 where: short stacking energy: -329.929 Base-Backbone interact. energy: 0.335 local terms energy: -333.389619 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -48.489 tors. eta vs tors. theta energy: -93.621 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1061.804134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.804134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.675123 (E_RNA) where: Base-Base interactions energy: -745.902 where: short stacking energy: -306.132 Base-Backbone interact. energy: 4.723 local terms energy: -321.496257 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -72.702 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -81.195 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1000.875654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.875654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.891583 (E_RNA) where: Base-Base interactions energy: -704.976 where: short stacking energy: -284.555 Base-Backbone interact. energy: -0.511 local terms energy: -296.404726 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -64.670 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -78.562 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1455.329924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.329924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.858186 (E_RNA) where: Base-Base interactions energy: -1041.672 where: short stacking energy: -436.454 Base-Backbone interact. energy: -1.522 local terms energy: -412.663646 where: bonds (distance) C4'-P energy: -71.021 bonds (distance) P-C4' energy: -79.171 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -62.935 tors. eta vs tors. theta energy: -120.951 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1404.067227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.067227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.658521 (E_RNA) where: Base-Base interactions energy: -988.359 where: short stacking energy: -417.399 Base-Backbone interact. energy: -1.668 local terms energy: -414.631094 where: bonds (distance) C4'-P energy: -77.757 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -91.796 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -118.282 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: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1374.335719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.335719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.626236 (E_RNA) where: Base-Base interactions energy: -968.463 where: short stacking energy: -433.703 Base-Backbone interact. energy: -0.141 local terms energy: -407.022019 where: bonds (distance) C4'-P energy: -78.662 bonds (distance) P-C4' energy: -67.390 flat angles C4'-P-C4' energy: -86.572 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -123.934 Dist. restrs. and SS energy: 1.291 (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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1359.777562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.777562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.416880 (E_RNA) where: Base-Base interactions energy: -951.026 where: short stacking energy: -420.980 Base-Backbone interact. energy: -0.844 local terms energy: -408.546878 where: bonds (distance) C4'-P energy: -76.316 bonds (distance) P-C4' energy: -70.953 flat angles C4'-P-C4' energy: -81.859 flat angles P-C4'-P energy: -60.323 tors. eta vs tors. theta energy: -119.096 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1321.594707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.594707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.738265 (E_RNA) where: Base-Base interactions energy: -913.937 where: short stacking energy: -401.319 Base-Backbone interact. energy: -1.104 local terms energy: -407.698062 where: bonds (distance) C4'-P energy: -68.689 bonds (distance) P-C4' energy: -70.444 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -122.195 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: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1216.204735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.204735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.082571 (E_RNA) where: Base-Base interactions energy: -851.551 where: short stacking energy: -384.501 Base-Backbone interact. energy: 0.922 local terms energy: -369.453968 where: bonds (distance) C4'-P energy: -69.669 bonds (distance) P-C4' energy: -64.571 flat angles C4'-P-C4' energy: -76.991 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -105.355 Dist. restrs. and SS energy: 3.878 (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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1214.764436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.764436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.123000 (E_RNA) where: Base-Base interactions energy: -865.546 where: short stacking energy: -351.727 Base-Backbone interact. energy: -1.953 local terms energy: -348.623834 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -70.747 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -104.766 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. 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: -1154.468014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.468014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.326347 (E_RNA) where: Base-Base interactions energy: -825.132 where: short stacking energy: -332.155 Base-Backbone interact. energy: 0.296 local terms energy: -333.489999 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -97.655 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1003.981769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.981769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.143409 (E_RNA) where: Base-Base interactions energy: -709.236 where: short stacking energy: -275.980 Base-Backbone interact. energy: -2.368 local terms energy: -293.538627 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -67.067 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -72.036 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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1047.185112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.185112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.097659 (E_RNA) where: Base-Base interactions energy: -731.349 where: short stacking energy: -299.717 Base-Backbone interact. energy: -1.491 local terms energy: -315.257164 where: bonds (distance) C4'-P energy: -59.647 bonds (distance) P-C4' energy: -69.825 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -79.491 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1452.922945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.922945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.668314 (E_RNA) where: Base-Base interactions energy: -1034.263 where: short stacking energy: -432.093 Base-Backbone interact. energy: -1.874 local terms energy: -417.531176 where: bonds (distance) C4'-P energy: -78.675 bonds (distance) P-C4' energy: -74.462 flat angles C4'-P-C4' energy: -87.817 flat angles P-C4'-P energy: -60.592 tors. eta vs tors. theta energy: -115.985 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1407.929098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.929098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.164643 (E_RNA) where: Base-Base interactions energy: -997.676 where: short stacking energy: -442.578 Base-Backbone interact. energy: -0.488 local terms energy: -410.000460 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -71.637 flat angles C4'-P-C4' energy: -90.710 flat angles P-C4'-P energy: -57.484 tors. eta vs tors. theta energy: -120.484 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: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1388.967474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.967474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.521337 (E_RNA) where: Base-Base interactions energy: -1001.013 where: short stacking energy: -411.990 Base-Backbone interact. energy: 0.152 local terms energy: -388.660041 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -61.235 flat angles C4'-P-C4' energy: -86.339 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -118.036 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1345.701166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.701166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.076459 (E_RNA) where: Base-Base interactions energy: -957.798 where: short stacking energy: -436.535 Base-Backbone interact. energy: -0.868 local terms energy: -387.410183 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -68.330 flat angles C4'-P-C4' energy: -88.408 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -125.957 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: 233 Temperature: 1.100000 Total energy: -1305.951832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.951832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.010202 (E_RNA) where: Base-Base interactions energy: -920.167 where: short stacking energy: -401.739 Base-Backbone interact. energy: -1.489 local terms energy: -385.354351 where: bonds (distance) C4'-P energy: -69.680 bonds (distance) P-C4' energy: -69.326 flat angles C4'-P-C4' energy: -79.031 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -119.851 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: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1217.489956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.489956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.560647 (E_RNA) where: Base-Base interactions energy: -848.094 where: short stacking energy: -352.765 Base-Backbone interact. energy: -0.564 local terms energy: -369.903429 where: bonds (distance) C4'-P energy: -76.159 bonds (distance) P-C4' energy: -67.063 flat angles C4'-P-C4' energy: -77.617 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -102.036 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1180.339741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.339741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.630816 (E_RNA) where: Base-Base interactions energy: -823.361 where: short stacking energy: -336.454 Base-Backbone interact. energy: -1.027 local terms energy: -357.241947 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -110.380 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. 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: -1161.566641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.566641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.005315 (E_RNA) where: Base-Base interactions energy: -815.557 where: short stacking energy: -336.810 Base-Backbone interact. energy: -1.275 local terms energy: -346.173920 where: bonds (distance) C4'-P energy: -65.639 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -90.771 Dist. restrs. and SS energy: 1.439 (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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1005.121493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.121493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.436417 (E_RNA) where: Base-Base interactions energy: -697.925 where: short stacking energy: -286.722 Base-Backbone interact. energy: -0.343 local terms energy: -308.168438 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -64.020 flat angles P-C4'-P energy: -54.509 tors. eta vs tors. theta energy: -73.916 Dist. restrs. and SS energy: 1.315 (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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -984.544033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.544033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.130449 (E_RNA) where: Base-Base interactions energy: -706.775 where: short stacking energy: -284.948 Base-Backbone interact. energy: -0.931 local terms energy: -278.424007 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 1.586 (S_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: 234 Temperature: 0.900000 Total energy: -1422.423333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.423333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.888764 (E_RNA) where: Base-Base interactions energy: -1008.153 where: short stacking energy: -447.048 Base-Backbone interact. energy: -0.559 local terms energy: -414.176378 where: bonds (distance) C4'-P energy: -70.049 bonds (distance) P-C4' energy: -71.623 flat angles C4'-P-C4' energy: -91.983 flat angles P-C4'-P energy: -55.129 tors. eta vs tors. theta energy: -125.392 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: 234 Temperature: 0.950000 Total energy: -1406.379003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.379003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.243423 (E_RNA) where: Base-Base interactions energy: -1009.424 where: short stacking energy: -422.286 Base-Backbone interact. energy: -1.236 local terms energy: -396.582823 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -73.558 flat angles C4'-P-C4' energy: -88.886 flat angles P-C4'-P energy: -62.150 tors. eta vs tors. theta energy: -107.801 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1393.180515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.180515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.085068 (E_RNA) where: Base-Base interactions energy: -978.974 where: short stacking energy: -424.149 Base-Backbone interact. energy: -1.327 local terms energy: -413.783793 where: bonds (distance) C4'-P energy: -76.511 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -85.448 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -126.185 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: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1359.440286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.440286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.197466 (E_RNA) where: Base-Base interactions energy: -946.328 where: short stacking energy: -415.987 Base-Backbone interact. energy: 0.271 local terms energy: -414.140221 where: bonds (distance) C4'-P energy: -67.344 bonds (distance) P-C4' energy: -70.618 flat angles C4'-P-C4' energy: -91.343 flat angles P-C4'-P energy: -60.483 tors. eta vs tors. theta energy: -124.352 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1276.660071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.660071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.793542 (E_RNA) where: Base-Base interactions energy: -917.413 where: short stacking energy: -381.790 Base-Backbone interact. energy: -0.919 local terms energy: -358.461160 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -61.403 tors. eta vs tors. theta energy: -104.092 Dist. restrs. and SS energy: 0.133 (S_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: 234 Temperature: 1.150000 Total energy: -1245.633981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.633981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.045454 (E_RNA) where: Base-Base interactions energy: -870.654 where: short stacking energy: -349.097 Base-Backbone interact. energy: -0.117 local terms energy: -375.273988 where: bonds (distance) C4'-P energy: -69.356 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -84.218 flat angles P-C4'-P energy: -52.594 tors. eta vs tors. theta energy: -111.792 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: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1205.427496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.427496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.617676 (E_RNA) where: Base-Base interactions energy: -851.523 where: short stacking energy: -339.148 Base-Backbone interact. energy: -0.905 local terms energy: -354.189241 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -78.224 flat angles P-C4'-P energy: -53.831 tors. eta vs tors. theta energy: -95.712 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1202.805386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.805386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.084789 (E_RNA) where: Base-Base interactions energy: -873.826 where: short stacking energy: -354.199 Base-Backbone interact. energy: -1.952 local terms energy: -329.306977 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -109.210 Dist. restrs. and SS energy: 2.279 (S_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: 234 Temperature: 1.300000 Total energy: -1055.987579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.987579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.505091 (E_RNA) where: Base-Base interactions energy: -745.528 where: short stacking energy: -313.507 Base-Backbone interact. energy: -1.039 local terms energy: -310.938313 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -63.532 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -79.895 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -952.132783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.132783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.187083 (E_RNA) where: Base-Base interactions energy: -669.257 where: short stacking energy: -268.434 Base-Backbone interact. energy: -0.253 local terms energy: -283.677061 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -67.618 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -68.934 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1447.508642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.508642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.120144 (E_RNA) where: Base-Base interactions energy: -1020.246 where: short stacking energy: -450.613 Base-Backbone interact. energy: -1.787 local terms energy: -426.087304 where: bonds (distance) C4'-P energy: -71.875 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -88.581 flat angles P-C4'-P energy: -63.825 tors. eta vs tors. theta energy: -125.662 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: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1433.881990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.881990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.263422 (E_RNA) where: Base-Base interactions energy: -1039.905 where: short stacking energy: -431.608 Base-Backbone interact. energy: -0.421 local terms energy: -393.937594 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -74.714 flat angles C4'-P-C4' energy: -92.437 flat angles P-C4'-P energy: -51.536 tors. eta vs tors. theta energy: -117.495 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: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1395.744051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.744051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.748324 (E_RNA) where: Base-Base interactions energy: -993.675 where: short stacking energy: -427.530 Base-Backbone interact. energy: -0.849 local terms energy: -402.224186 where: bonds (distance) C4'-P energy: -72.045 bonds (distance) P-C4' energy: -71.994 flat angles C4'-P-C4' energy: -81.235 flat angles P-C4'-P energy: -55.519 tors. eta vs tors. theta energy: -121.432 Dist. restrs. and SS energy: 1.004 (S_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: 235 Temperature: 1.050000 Total energy: -1374.445956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.445956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.882115 (E_RNA) where: Base-Base interactions energy: -974.311 where: short stacking energy: -421.864 Base-Backbone interact. energy: -0.459 local terms energy: -400.112353 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -80.529 flat angles P-C4'-P energy: -57.836 tors. eta vs tors. theta energy: -123.104 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: 235 Temperature: 1.100000 Total energy: -1284.858323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.858323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.592368 (E_RNA) where: Base-Base interactions energy: -924.235 where: short stacking energy: -380.175 Base-Backbone interact. energy: -0.515 local terms energy: -360.842421 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -81.458 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -104.577 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1227.045810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.045810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.110204 (E_RNA) where: Base-Base interactions energy: -854.897 where: short stacking energy: -352.775 Base-Backbone interact. energy: -1.363 local terms energy: -371.850646 where: bonds (distance) C4'-P energy: -70.326 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -81.986 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -102.922 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: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1208.860467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.860467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.036388 (E_RNA) where: Base-Base interactions energy: -848.924 where: short stacking energy: -353.041 Base-Backbone interact. energy: -2.520 local terms energy: -358.592632 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -72.148 flat angles P-C4'-P energy: -61.086 tors. eta vs tors. theta energy: -102.207 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1145.743313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.743313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.139753 (E_RNA) where: Base-Base interactions energy: -804.666 where: short stacking energy: -339.161 Base-Backbone interact. energy: -0.257 local terms energy: -341.217388 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -67.903 flat angles C4'-P-C4' energy: -83.514 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -92.168 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1117.388124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.388124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.129744 (E_RNA) where: Base-Base interactions energy: -799.807 where: short stacking energy: -319.600 Base-Backbone interact. energy: 0.821 local terms energy: -320.143349 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -71.356 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -86.129 Dist. restrs. and SS energy: 1.742 (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: 235 Temperature: 1.350000 Total energy: -995.120774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.120774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.595508 (E_RNA) where: Base-Base interactions energy: -703.903 where: short stacking energy: -275.638 Base-Backbone interact. energy: -1.046 local terms energy: -291.646302 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -80.570 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1445.416792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.416792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.020132 (E_RNA) where: Base-Base interactions energy: -1016.185 where: short stacking energy: -428.418 Base-Backbone interact. energy: -1.085 local terms energy: -428.749483 where: bonds (distance) C4'-P energy: -76.640 bonds (distance) P-C4' energy: -88.385 flat angles C4'-P-C4' energy: -84.983 flat angles P-C4'-P energy: -61.571 tors. eta vs tors. theta energy: -117.171 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1410.569893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.569893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.697899 (E_RNA) where: Base-Base interactions energy: -1003.540 where: short stacking energy: -443.099 Base-Backbone interact. energy: -0.525 local terms energy: -406.633010 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -71.276 flat angles C4'-P-C4' energy: -86.328 flat angles P-C4'-P energy: -63.034 tors. eta vs tors. theta energy: -123.196 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1386.029237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.029237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.530671 (E_RNA) where: Base-Base interactions energy: -961.854 where: short stacking energy: -415.132 Base-Backbone interact. energy: -0.858 local terms energy: -423.818842 where: bonds (distance) C4'-P energy: -76.588 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -86.939 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -131.776 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1364.804105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.804105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.351359 (E_RNA) where: Base-Base interactions energy: -964.072 where: short stacking energy: -414.186 Base-Backbone interact. energy: -1.304 local terms energy: -399.975786 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -84.553 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -128.650 Dist. restrs. and SS energy: 0.547 (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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1324.853867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.853867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.894115 (E_RNA) where: Base-Base interactions energy: -934.559 where: short stacking energy: -382.561 Base-Backbone interact. energy: -0.941 local terms energy: -390.393767 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -81.800 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -109.856 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1266.230614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.230614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.499277 (E_RNA) where: Base-Base interactions energy: -893.440 where: short stacking energy: -370.564 Base-Backbone interact. energy: 0.004 local terms energy: -373.062701 where: bonds (distance) C4'-P energy: -74.431 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -101.959 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1192.638859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.638859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.428373 (E_RNA) where: Base-Base interactions energy: -836.164 where: short stacking energy: -351.110 Base-Backbone interact. energy: -1.944 local terms energy: -355.321170 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -106.470 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1178.078354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.078354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.221587 (E_RNA) where: Base-Base interactions energy: -848.527 where: short stacking energy: -354.245 Base-Backbone interact. energy: 0.510 local terms energy: -331.203747 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -89.830 Dist. restrs. and SS energy: 1.143 (S_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: 236 Temperature: 1.300000 Total energy: -1123.872195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.872195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.833082 (E_RNA) where: Base-Base interactions energy: -809.144 where: short stacking energy: -343.279 Base-Backbone interact. energy: -0.470 local terms energy: -317.219324 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -56.787 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -91.796 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1053.973114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.973114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.783759 (E_RNA) where: Base-Base interactions energy: -756.214 where: short stacking energy: -310.000 Base-Backbone interact. energy: 2.017 local terms energy: -301.586332 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: 1.811 (S_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: 237 Temperature: 0.900000 Total energy: -1445.034907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.034907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.776816 (E_RNA) where: Base-Base interactions energy: -1020.859 where: short stacking energy: -432.425 Base-Backbone interact. energy: -0.705 local terms energy: -424.212825 where: bonds (distance) C4'-P energy: -70.997 bonds (distance) P-C4' energy: -87.486 flat angles C4'-P-C4' energy: -82.379 flat angles P-C4'-P energy: -65.208 tors. eta vs tors. theta energy: -118.143 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: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1380.368779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.368779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.557483 (E_RNA) where: Base-Base interactions energy: -966.169 where: short stacking energy: -405.622 Base-Backbone interact. energy: -1.016 local terms energy: -414.371896 where: bonds (distance) C4'-P energy: -71.255 bonds (distance) P-C4' energy: -73.141 flat angles C4'-P-C4' energy: -87.563 flat angles P-C4'-P energy: -58.273 tors. eta vs tors. theta energy: -124.141 Dist. restrs. and SS energy: 1.189 (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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1365.780776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.780776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.948599 (E_RNA) where: Base-Base interactions energy: -969.960 where: short stacking energy: -422.583 Base-Backbone interact. energy: -0.888 local terms energy: -395.101179 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -84.146 flat angles P-C4'-P energy: -54.505 tors. eta vs tors. theta energy: -125.146 Dist. restrs. and SS energy: 0.168 (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: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1396.571196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.571196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.118482 (E_RNA) where: Base-Base interactions energy: -968.203 where: short stacking energy: -424.746 Base-Backbone interact. energy: -0.305 local terms energy: -428.610653 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -77.052 flat angles C4'-P-C4' energy: -87.451 flat angles P-C4'-P energy: -66.093 tors. eta vs tors. theta energy: -127.818 Dist. restrs. and SS energy: 0.547 (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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1337.159160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.159160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.341892 (E_RNA) where: Base-Base interactions energy: -966.890 where: short stacking energy: -411.190 Base-Backbone interact. energy: -1.812 local terms energy: -369.640003 where: bonds (distance) C4'-P energy: -69.491 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -53.586 tors. eta vs tors. theta energy: -111.920 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1256.946791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.938305 (E_RNA) where: Base-Base interactions energy: -908.296 where: short stacking energy: -377.484 Base-Backbone interact. energy: -3.085 local terms energy: -346.557289 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -82.011 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -109.757 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1205.949338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.949338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.002370 (E_RNA) where: Base-Base interactions energy: -847.900 where: short stacking energy: -358.793 Base-Backbone interact. energy: -0.406 local terms energy: -358.696808 where: bonds (distance) C4'-P energy: -83.353 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -71.279 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -100.848 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: 237 Temperature: 1.250000 Total energy: -1195.796182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.796182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.459958 (E_RNA) where: Base-Base interactions energy: -844.386 where: short stacking energy: -330.720 Base-Backbone interact. energy: -0.990 local terms energy: -351.084025 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -82.673 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -88.975 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1077.975045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.975045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.842410 (E_RNA) where: Base-Base interactions energy: -753.664 where: short stacking energy: -327.480 Base-Backbone interact. energy: -0.885 local terms energy: -326.293490 where: bonds (distance) C4'-P energy: -75.586 bonds (distance) P-C4' energy: -55.409 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -50.597 tors. eta vs tors. theta energy: -78.115 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1053.100626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.100626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.417803 (E_RNA) where: Base-Base interactions energy: -738.361 where: short stacking energy: -299.679 Base-Backbone interact. energy: -1.161 local terms energy: -314.895725 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -68.607 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -78.356 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: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1468.612565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.612565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.966634 (E_RNA) where: Base-Base interactions energy: -1039.471 where: short stacking energy: -439.482 Base-Backbone interact. energy: -1.292 local terms energy: -428.203411 where: bonds (distance) C4'-P energy: -72.497 bonds (distance) P-C4' energy: -78.826 flat angles C4'-P-C4' energy: -94.407 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -122.940 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1404.151992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.151992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.881193 (E_RNA) where: Base-Base interactions energy: -990.113 where: short stacking energy: -426.807 Base-Backbone interact. energy: -0.630 local terms energy: -414.138009 where: bonds (distance) C4'-P energy: -73.925 bonds (distance) P-C4' energy: -74.533 flat angles C4'-P-C4' energy: -84.929 flat angles P-C4'-P energy: -53.968 tors. eta vs tors. theta energy: -126.783 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1406.898034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.898034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.753772 (E_RNA) where: Base-Base interactions energy: -985.914 where: short stacking energy: -423.543 Base-Backbone interact. energy: -1.011 local terms energy: -420.827913 where: bonds (distance) C4'-P energy: -62.772 bonds (distance) P-C4' energy: -75.423 flat angles C4'-P-C4' energy: -93.296 flat angles P-C4'-P energy: -65.974 tors. eta vs tors. theta energy: -123.362 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1326.777787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.777787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.469806 (E_RNA) where: Base-Base interactions energy: -945.409 where: short stacking energy: -380.743 Base-Backbone interact. energy: -1.247 local terms energy: -380.813860 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -113.030 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1309.424990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.424990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.135873 (E_RNA) where: Base-Base interactions energy: -928.215 where: short stacking energy: -385.597 Base-Backbone interact. energy: -1.792 local terms energy: -380.128807 where: bonds (distance) C4'-P energy: -77.002 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -79.748 flat angles P-C4'-P energy: -61.536 tors. eta vs tors. theta energy: -101.064 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1315.036178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.036178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.546763 (E_RNA) where: Base-Base interactions energy: -926.349 where: short stacking energy: -401.569 Base-Backbone interact. energy: -0.539 local terms energy: -388.659057 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -77.986 flat angles C4'-P-C4' energy: -81.335 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -121.148 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: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1225.671589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.671589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.156671 (E_RNA) where: Base-Base interactions energy: -875.675 where: short stacking energy: -358.051 Base-Backbone interact. energy: 0.478 local terms energy: -350.958979 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -97.239 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1188.241428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.241428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.374857 (E_RNA) where: Base-Base interactions energy: -848.884 where: short stacking energy: -360.053 Base-Backbone interact. energy: -2.449 local terms energy: -338.042597 where: bonds (distance) C4'-P energy: -65.828 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -70.955 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -95.406 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1100.826808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.826808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.885873 (E_RNA) where: Base-Base interactions energy: -798.080 where: short stacking energy: -328.044 Base-Backbone interact. energy: -1.286 local terms energy: -305.519328 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -89.432 Dist. restrs. and SS energy: 4.059 (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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1037.989073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.989073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.975431 (E_RNA) where: Base-Base interactions energy: -748.269 where: short stacking energy: -299.414 Base-Backbone interact. energy: 0.076 local terms energy: -290.782679 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -83.923 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: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1455.525307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.525307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.821479 (E_RNA) where: Base-Base interactions energy: -1011.539 where: short stacking energy: -432.536 Base-Backbone interact. energy: -2.158 local terms energy: -442.124565 where: bonds (distance) C4'-P energy: -81.176 bonds (distance) P-C4' energy: -85.771 flat angles C4'-P-C4' energy: -87.564 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -129.016 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1402.142042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.142042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.297226 (E_RNA) where: Base-Base interactions energy: -994.734 where: short stacking energy: -420.700 Base-Backbone interact. energy: 0.286 local terms energy: -408.849123 where: bonds (distance) C4'-P energy: -65.393 bonds (distance) P-C4' energy: -80.510 flat angles C4'-P-C4' energy: -82.281 flat angles P-C4'-P energy: -59.642 tors. eta vs tors. theta energy: -121.023 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1384.884589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.884589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.932860 (E_RNA) where: Base-Base interactions energy: -976.762 where: short stacking energy: -419.819 Base-Backbone interact. energy: -0.024 local terms energy: -409.146922 where: bonds (distance) C4'-P energy: -64.807 bonds (distance) P-C4' energy: -75.138 flat angles C4'-P-C4' energy: -85.872 flat angles P-C4'-P energy: -59.797 tors. eta vs tors. theta energy: -123.532 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1345.638053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.638053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.936543 (E_RNA) where: Base-Base interactions energy: -950.764 where: short stacking energy: -388.901 Base-Backbone interact. energy: -0.618 local terms energy: -394.554540 where: bonds (distance) C4'-P energy: -81.395 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -86.414 flat angles P-C4'-P energy: -45.978 tors. eta vs tors. theta energy: -111.363 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: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1302.740268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.740268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.690763 (E_RNA) where: Base-Base interactions energy: -933.932 where: short stacking energy: -393.333 Base-Backbone interact. energy: -1.992 local terms energy: -367.765922 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -69.452 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -112.849 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1289.693582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.693582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.148427 (E_RNA) where: Base-Base interactions energy: -918.816 where: short stacking energy: -383.231 Base-Backbone interact. energy: 0.613 local terms energy: -372.945358 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -79.915 flat angles P-C4'-P energy: -56.240 tors. eta vs tors. theta energy: -112.573 Dist. restrs. and SS energy: 1.455 (S_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: 239 Temperature: 1.200000 Total energy: -1241.722753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.722753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.330571 (E_RNA) where: Base-Base interactions energy: -878.785 where: short stacking energy: -368.248 Base-Backbone interact. energy: 1.555 local terms energy: -365.101225 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -61.954 flat angles C4'-P-C4' energy: -80.080 flat angles P-C4'-P energy: -54.628 tors. eta vs tors. theta energy: -113.650 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: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1129.928976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.928976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.227982 (E_RNA) where: Base-Base interactions energy: -806.798 where: short stacking energy: -321.774 Base-Backbone interact. energy: -1.320 local terms energy: -324.109857 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -89.299 Dist. restrs. and SS energy: 2.299 (S_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: 239 Temperature: 1.300000 Total energy: -1153.480608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.480608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.957610 (E_RNA) where: Base-Base interactions energy: -827.473 where: short stacking energy: -362.693 Base-Backbone interact. energy: -1.187 local terms energy: -326.297301 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -70.093 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -97.943 Dist. restrs. and SS energy: 1.477 (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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -981.776978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.776978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.510024 (E_RNA) where: Base-Base interactions energy: -701.528 where: short stacking energy: -289.769 Base-Backbone interact. energy: 2.380 local terms energy: -283.362557 where: bonds (distance) C4'-P energy: -63.258 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -66.264 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1446.007168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.007168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.540957 (E_RNA) where: Base-Base interactions energy: -1015.875 where: short stacking energy: -436.330 Base-Backbone interact. energy: -3.479 local terms energy: -427.186932 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -84.810 flat angles C4'-P-C4' energy: -90.968 flat angles P-C4'-P energy: -64.970 tors. eta vs tors. theta energy: -121.100 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: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1425.428593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.428593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.017037 (E_RNA) where: Base-Base interactions energy: -1009.131 where: short stacking energy: -436.814 Base-Backbone interact. energy: 1.916 local terms energy: -418.801929 where: bonds (distance) C4'-P energy: -68.174 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -90.586 flat angles P-C4'-P energy: -65.640 tors. eta vs tors. theta energy: -123.048 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: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1358.212788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.212788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.583082 (E_RNA) where: Base-Base interactions energy: -957.488 where: short stacking energy: -411.044 Base-Backbone interact. energy: -1.935 local terms energy: -399.159418 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -76.473 flat angles C4'-P-C4' energy: -83.898 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -118.806 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1319.285493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.285493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.877472 (E_RNA) where: Base-Base interactions energy: -959.647 where: short stacking energy: -392.432 Base-Backbone interact. energy: -0.618 local terms energy: -359.612544 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -108.913 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1293.177742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.177742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.823455 (E_RNA) where: Base-Base interactions energy: -928.346 where: short stacking energy: -374.402 Base-Backbone interact. energy: -0.517 local terms energy: -364.960170 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -72.414 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -53.338 tors. eta vs tors. theta energy: -109.890 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: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1283.456697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.456697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.882954 (E_RNA) where: Base-Base interactions energy: -915.155 where: short stacking energy: -385.786 Base-Backbone interact. energy: 1.098 local terms energy: -370.825769 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -73.754 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -110.519 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: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1248.620884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.620884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.413499 (E_RNA) where: Base-Base interactions energy: -867.171 where: short stacking energy: -374.292 Base-Backbone interact. energy: -1.611 local terms energy: -380.631476 where: bonds (distance) C4'-P energy: -63.853 bonds (distance) P-C4' energy: -72.242 flat angles C4'-P-C4' energy: -82.950 flat angles P-C4'-P energy: -50.209 tors. eta vs tors. theta energy: -111.377 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1153.142072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.142072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.196284 (E_RNA) where: Base-Base interactions energy: -819.710 where: short stacking energy: -331.750 Base-Backbone interact. energy: -1.548 local terms energy: -334.938402 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -72.437 flat angles C4'-P-C4' energy: -72.110 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -92.109 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1132.764487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.764487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.374775 (E_RNA) where: Base-Base interactions energy: -803.536 where: short stacking energy: -319.789 Base-Backbone interact. energy: -1.158 local terms energy: -328.680719 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -73.175 flat angles P-C4'-P energy: -53.294 tors. eta vs tors. theta energy: -88.735 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: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -994.353224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.353224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.275700 (E_RNA) where: Base-Base interactions energy: -705.248 where: short stacking energy: -301.042 Base-Backbone interact. energy: -0.879 local terms energy: -292.148625 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -61.817 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -79.339 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1436.987494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.987494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.548882 (E_RNA) where: Base-Base interactions energy: -999.157 where: short stacking energy: -438.385 Base-Backbone interact. energy: -0.885 local terms energy: -437.507165 where: bonds (distance) C4'-P energy: -87.917 bonds (distance) P-C4' energy: -71.707 flat angles C4'-P-C4' energy: -86.491 flat angles P-C4'-P energy: -62.845 tors. eta vs tors. theta energy: -128.548 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1431.900371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.900371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.142680 (E_RNA) where: Base-Base interactions energy: -1008.573 where: short stacking energy: -441.053 Base-Backbone interact. energy: -0.436 local terms energy: -423.132925 where: bonds (distance) C4'-P energy: -80.268 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -91.747 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -132.003 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1400.967410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.967410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.861527 (E_RNA) where: Base-Base interactions energy: -978.290 where: short stacking energy: -414.788 Base-Backbone interact. energy: -2.488 local terms energy: -421.083596 where: bonds (distance) C4'-P energy: -71.650 bonds (distance) P-C4' energy: -77.683 flat angles C4'-P-C4' energy: -86.905 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -117.331 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1368.082418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.082418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.251749 (E_RNA) where: Base-Base interactions energy: -947.548 where: short stacking energy: -393.680 Base-Backbone interact. energy: -0.395 local terms energy: -420.308913 where: bonds (distance) C4'-P energy: -76.727 bonds (distance) P-C4' energy: -79.919 flat angles C4'-P-C4' energy: -81.242 flat angles P-C4'-P energy: -64.434 tors. eta vs tors. theta energy: -117.987 Dist. restrs. and SS energy: 0.169 (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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1341.013170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.013170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.169190 (E_RNA) where: Base-Base interactions energy: -932.104 where: short stacking energy: -391.272 Base-Backbone interact. energy: 0.259 local terms energy: -410.323852 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -76.928 flat angles C4'-P-C4' energy: -82.983 flat angles P-C4'-P energy: -64.310 tors. eta vs tors. theta energy: -119.982 Dist. restrs. and SS energy: 1.156 (S_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: 241 Temperature: 1.150000 Total energy: -1282.699906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.699906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.296654 (E_RNA) where: Base-Base interactions energy: -915.596 where: short stacking energy: -385.532 Base-Backbone interact. energy: -2.002 local terms energy: -365.699132 where: bonds (distance) C4'-P energy: -61.341 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -79.494 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -112.024 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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1232.268208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.268208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.278417 (E_RNA) where: Base-Base interactions energy: -872.209 where: short stacking energy: -373.754 Base-Backbone interact. energy: -0.296 local terms energy: -360.773643 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -82.756 flat angles P-C4'-P energy: -45.616 tors. eta vs tors. theta energy: -106.247 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: 241 Temperature: 1.250000 Total energy: -1157.956565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.956565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.645491 (E_RNA) where: Base-Base interactions energy: -817.018 where: short stacking energy: -327.436 Base-Backbone interact. energy: -0.201 local terms energy: -343.426759 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -73.570 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -96.114 Dist. restrs. and SS energy: 2.689 (S_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: 241 Temperature: 1.300000 Total energy: -1168.090395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.090395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.132204 (E_RNA) where: Base-Base interactions energy: -830.550 where: short stacking energy: -344.355 Base-Backbone interact. energy: -1.207 local terms energy: -337.374372 where: bonds (distance) C4'-P energy: -75.534 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -99.935 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -985.745195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.745195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.417263 (E_RNA) where: Base-Base interactions energy: -695.587 where: short stacking energy: -286.259 Base-Backbone interact. energy: -2.713 local terms energy: -288.116779 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -63.892 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1459.731816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.731816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.961109 (E_RNA) where: Base-Base interactions energy: -1004.136 where: short stacking energy: -429.151 Base-Backbone interact. energy: -1.566 local terms energy: -454.258428 where: bonds (distance) C4'-P energy: -87.337 bonds (distance) P-C4' energy: -86.200 flat angles C4'-P-C4' energy: -88.650 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -131.099 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: 242 Temperature: 0.950000 Total energy: -1398.865542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.865542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.438210 (E_RNA) where: Base-Base interactions energy: -989.914 where: short stacking energy: -420.345 Base-Backbone interact. energy: -1.303 local terms energy: -408.221337 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -90.492 flat angles P-C4'-P energy: -50.916 tors. eta vs tors. theta energy: -123.890 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: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1394.691689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.691689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.947887 (E_RNA) where: Base-Base interactions energy: -977.443 where: short stacking energy: -421.369 Base-Backbone interact. energy: -2.882 local terms energy: -414.622523 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -86.210 flat angles P-C4'-P energy: -60.388 tors. eta vs tors. theta energy: -126.243 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1323.006400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.006400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.751339 (E_RNA) where: Base-Base interactions energy: -937.721 where: short stacking energy: -402.434 Base-Backbone interact. energy: -1.590 local terms energy: -384.439957 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -72.887 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -56.168 tors. eta vs tors. theta energy: -111.923 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1273.894255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.894255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.602233 (E_RNA) where: Base-Base interactions energy: -901.343 where: short stacking energy: -391.390 Base-Backbone interact. energy: -1.431 local terms energy: -371.827749 where: bonds (distance) C4'-P energy: -77.728 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -74.030 flat angles P-C4'-P energy: -49.145 tors. eta vs tors. theta energy: -114.026 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1260.169463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.169463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.849062 (E_RNA) where: Base-Base interactions energy: -896.559 where: short stacking energy: -396.253 Base-Backbone interact. energy: -2.552 local terms energy: -361.738394 where: bonds (distance) C4'-P energy: -72.835 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -76.063 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -107.363 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1218.093830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.093830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.922290 (E_RNA) where: Base-Base interactions energy: -856.001 where: short stacking energy: -367.160 Base-Backbone interact. energy: -3.405 local terms energy: -359.516420 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -51.423 tors. eta vs tors. theta energy: -110.585 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1144.372955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.372955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.401770 (E_RNA) where: Base-Base interactions energy: -805.420 where: short stacking energy: -341.087 Base-Backbone interact. energy: -2.147 local terms energy: -339.834815 where: bonds (distance) C4'-P energy: -63.299 bonds (distance) P-C4' energy: -68.276 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -94.238 Dist. restrs. and SS energy: 3.029 (S_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: 242 Temperature: 1.300000 Total energy: -1152.479226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.479226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.509715 (E_RNA) where: Base-Base interactions energy: -831.608 where: short stacking energy: -351.453 Base-Backbone interact. energy: -1.824 local terms energy: -321.078262 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -100.471 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1006.844162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.844162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.841800 (E_RNA) where: Base-Base interactions energy: -697.700 where: short stacking energy: -291.988 Base-Backbone interact. energy: 4.687 local terms energy: -314.827946 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -81.724 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1438.466451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.466451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.926497 (E_RNA) where: Base-Base interactions energy: -1014.631 where: short stacking energy: -446.156 Base-Backbone interact. energy: -2.354 local terms energy: -421.941728 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -76.567 flat angles C4'-P-C4' energy: -92.134 flat angles P-C4'-P energy: -63.155 tors. eta vs tors. theta energy: -128.559 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1409.451346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.451346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.819757 (E_RNA) where: Base-Base interactions energy: -1001.097 where: short stacking energy: -423.375 Base-Backbone interact. energy: -3.201 local terms energy: -405.522206 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -76.248 flat angles C4'-P-C4' energy: -82.753 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -121.801 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1395.063765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.063765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.529715 (E_RNA) where: Base-Base interactions energy: -993.514 where: short stacking energy: -420.810 Base-Backbone interact. energy: -3.149 local terms energy: -399.867115 where: bonds (distance) C4'-P energy: -64.420 bonds (distance) P-C4' energy: -73.512 flat angles C4'-P-C4' energy: -81.594 flat angles P-C4'-P energy: -56.954 tors. eta vs tors. theta energy: -123.387 Dist. restrs. and SS energy: 1.466 (S_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: 243 Temperature: 1.050000 Total energy: -1331.830919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.830919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.940107 (E_RNA) where: Base-Base interactions energy: -935.596 where: short stacking energy: -397.661 Base-Backbone interact. energy: -1.330 local terms energy: -396.014950 where: bonds (distance) C4'-P energy: -75.204 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -54.665 tors. eta vs tors. theta energy: -120.542 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1275.998085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.998085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.775396 (E_RNA) where: Base-Base interactions energy: -893.262 where: short stacking energy: -390.749 Base-Backbone interact. energy: -1.663 local terms energy: -381.850398 where: bonds (distance) C4'-P energy: -72.123 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -73.813 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -112.464 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1258.432019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.432019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.742211 (E_RNA) where: Base-Base interactions energy: -902.774 where: short stacking energy: -372.674 Base-Backbone interact. energy: -1.576 local terms energy: -354.392369 where: bonds (distance) C4'-P energy: -65.730 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -72.501 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -108.087 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1204.518628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.518628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.375621 (E_RNA) where: Base-Base interactions energy: -857.420 where: short stacking energy: -361.320 Base-Backbone interact. energy: -1.702 local terms energy: -346.253493 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -81.797 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -95.272 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1158.410642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.410642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.091419 (E_RNA) where: Base-Base interactions energy: -801.888 where: short stacking energy: -333.354 Base-Backbone interact. energy: 0.144 local terms energy: -357.346605 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -70.934 flat angles C4'-P-C4' energy: -78.647 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -98.100 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1122.096417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.096417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.767506 (E_RNA) where: Base-Base interactions energy: -794.742 where: short stacking energy: -332.803 Base-Backbone interact. energy: -1.789 local terms energy: -329.236681 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -65.113 flat angles C4'-P-C4' energy: -70.933 flat angles P-C4'-P energy: -53.763 tors. eta vs tors. theta energy: -88.149 Dist. restrs. and SS energy: 3.671 (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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -992.589920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.589920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.616048 (E_RNA) where: Base-Base interactions energy: -684.641 where: short stacking energy: -265.170 Base-Backbone interact. energy: -0.335 local terms energy: -308.640279 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -69.256 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1450.000379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.000379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.658323 (E_RNA) where: Base-Base interactions energy: -1019.854 where: short stacking energy: -442.651 Base-Backbone interact. energy: -1.908 local terms energy: -428.897031 where: bonds (distance) C4'-P energy: -68.847 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -96.474 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -133.410 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: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1417.947244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.947244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.762134 (E_RNA) where: Base-Base interactions energy: -987.076 where: short stacking energy: -431.814 Base-Backbone interact. energy: -0.673 local terms energy: -431.013401 where: bonds (distance) C4'-P energy: -73.783 bonds (distance) P-C4' energy: -76.354 flat angles C4'-P-C4' energy: -90.008 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -125.579 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: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1380.590409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.590409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.421055 (E_RNA) where: Base-Base interactions energy: -982.578 where: short stacking energy: -418.054 Base-Backbone interact. energy: -1.250 local terms energy: -397.592847 where: bonds (distance) C4'-P energy: -62.349 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -89.955 flat angles P-C4'-P energy: -61.806 tors. eta vs tors. theta energy: -122.531 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1347.222871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.222871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.735909 (E_RNA) where: Base-Base interactions energy: -947.766 where: short stacking energy: -391.791 Base-Backbone interact. energy: -1.601 local terms energy: -398.368549 where: bonds (distance) C4'-P energy: -71.536 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -85.073 flat angles P-C4'-P energy: -55.575 tors. eta vs tors. theta energy: -119.538 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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1263.873716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.873716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.574624 (E_RNA) where: Base-Base interactions energy: -900.862 where: short stacking energy: -373.659 Base-Backbone interact. energy: -1.656 local terms energy: -362.057108 where: bonds (distance) C4'-P energy: -71.683 bonds (distance) P-C4' energy: -64.612 flat angles C4'-P-C4' energy: -83.611 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -99.695 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1287.673604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.673604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.707382 (E_RNA) where: Base-Base interactions energy: -923.137 where: short stacking energy: -377.472 Base-Backbone interact. energy: -0.009 local terms energy: -365.561625 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -79.406 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -108.426 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1229.531863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.531863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.967372 (E_RNA) where: Base-Base interactions energy: -857.563 where: short stacking energy: -355.709 Base-Backbone interact. energy: -1.111 local terms energy: -371.293760 where: bonds (distance) C4'-P energy: -65.739 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -78.931 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -101.541 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1165.701580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.701580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.313940 (E_RNA) where: Base-Base interactions energy: -819.996 where: short stacking energy: -339.011 Base-Backbone interact. energy: -1.142 local terms energy: -346.176266 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -65.276 flat angles C4'-P-C4' energy: -76.429 flat angles P-C4'-P energy: -57.049 tors. eta vs tors. theta energy: -95.848 Dist. restrs. and SS energy: 1.612 (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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1083.020029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.020029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.609463 (E_RNA) where: Base-Base interactions energy: -762.638 where: short stacking energy: -308.685 Base-Backbone interact. energy: -0.977 local terms energy: -321.994792 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -70.740 flat angles P-C4'-P energy: -54.018 tors. eta vs tors. theta energy: -75.489 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -983.517954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.517954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.943780 (E_RNA) where: Base-Base interactions energy: -686.317 where: short stacking energy: -281.458 Base-Backbone interact. energy: -1.253 local terms energy: -297.373857 where: bonds (distance) C4'-P energy: -58.577 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -75.756 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1435.537694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.537694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.551556 (E_RNA) where: Base-Base interactions energy: -1000.032 where: short stacking energy: -436.370 Base-Backbone interact. energy: -1.575 local terms energy: -434.944836 where: bonds (distance) C4'-P energy: -80.897 bonds (distance) P-C4' energy: -80.160 flat angles C4'-P-C4' energy: -89.910 flat angles P-C4'-P energy: -60.718 tors. eta vs tors. theta energy: -123.261 Dist. restrs. and SS energy: 1.014 (S_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: 245 Temperature: 0.950000 Total energy: -1448.853634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.853634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.949924 (E_RNA) where: Base-Base interactions energy: -1020.813 where: short stacking energy: -427.796 Base-Backbone interact. energy: -1.563 local terms energy: -426.574563 where: bonds (distance) C4'-P energy: -72.806 bonds (distance) P-C4' energy: -83.540 flat angles C4'-P-C4' energy: -93.005 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -131.394 Dist. restrs. and SS energy: 0.096 (S_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: -1385.633862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.633862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.023450 (E_RNA) where: Base-Base interactions energy: -990.216 where: short stacking energy: -413.988 Base-Backbone interact. energy: -2.638 local terms energy: -393.169989 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -68.398 flat angles C4'-P-C4' energy: -85.045 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -123.841 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1339.629275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.629275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.146515 (E_RNA) where: Base-Base interactions energy: -941.008 where: short stacking energy: -395.848 Base-Backbone interact. energy: -1.752 local terms energy: -397.386488 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -75.507 flat angles C4'-P-C4' energy: -84.604 flat angles P-C4'-P energy: -54.106 tors. eta vs tors. theta energy: -116.788 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: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1274.670226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.670226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.265377 (E_RNA) where: Base-Base interactions energy: -898.428 where: short stacking energy: -379.274 Base-Backbone interact. energy: -1.433 local terms energy: -375.404164 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -64.679 tors. eta vs tors. theta energy: -106.766 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: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1243.448166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.448166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.142956 (E_RNA) where: Base-Base interactions energy: -878.195 where: short stacking energy: -376.664 Base-Backbone interact. energy: -2.066 local terms energy: -363.882048 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -66.305 flat angles C4'-P-C4' energy: -77.509 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -110.507 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1189.186158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.186158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.358977 (E_RNA) where: Base-Base interactions energy: -856.510 where: short stacking energy: -354.877 Base-Backbone interact. energy: 1.370 local terms energy: -335.218598 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -96.935 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1168.207078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.207078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.860643 (E_RNA) where: Base-Base interactions energy: -825.064 where: short stacking energy: -340.731 Base-Backbone interact. energy: -1.608 local terms energy: -344.189507 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -74.574 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -96.905 Dist. restrs. and SS energy: 2.654 (S_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: 245 Temperature: 1.300000 Total energy: -1091.007487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.007487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.478900 (E_RNA) where: Base-Base interactions energy: -788.597 where: short stacking energy: -323.448 Base-Backbone interact. energy: 2.586 local terms energy: -311.468363 where: bonds (distance) C4'-P energy: -60.655 bonds (distance) P-C4' energy: -67.499 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -77.769 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -969.830937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.830937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.533105 (E_RNA) where: Base-Base interactions energy: -671.842 where: short stacking energy: -268.198 Base-Backbone interact. energy: -1.427 local terms energy: -297.264674 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -70.158 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -65.617 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: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1446.227431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.227431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.268172 (E_RNA) where: Base-Base interactions energy: -1018.193 where: short stacking energy: -458.175 Base-Backbone interact. energy: 0.364 local terms energy: -429.438661 where: bonds (distance) C4'-P energy: -77.320 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -91.447 flat angles P-C4'-P energy: -55.806 tors. eta vs tors. theta energy: -130.814 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1414.945754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.945754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.288259 (E_RNA) where: Base-Base interactions energy: -997.493 where: short stacking energy: -433.445 Base-Backbone interact. energy: -0.481 local terms energy: -417.315049 where: bonds (distance) C4'-P energy: -72.288 bonds (distance) P-C4' energy: -66.277 flat angles C4'-P-C4' energy: -91.535 flat angles P-C4'-P energy: -60.401 tors. eta vs tors. theta energy: -126.815 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: 246 Temperature: 1.000000 Total energy: -1384.399352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.399352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.498857 (E_RNA) where: Base-Base interactions energy: -977.848 where: short stacking energy: -408.451 Base-Backbone interact. energy: -0.579 local terms energy: -407.071591 where: bonds (distance) C4'-P energy: -65.726 bonds (distance) P-C4' energy: -77.278 flat angles C4'-P-C4' energy: -91.917 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -119.168 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: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1362.863348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.863348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.376740 (E_RNA) where: Base-Base interactions energy: -945.399 where: short stacking energy: -421.957 Base-Backbone interact. energy: -0.686 local terms energy: -417.292411 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -93.606 flat angles P-C4'-P energy: -58.542 tors. eta vs tors. theta energy: -123.111 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1298.041359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.041359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.367674 (E_RNA) where: Base-Base interactions energy: -910.144 where: short stacking energy: -396.460 Base-Backbone interact. energy: 4.189 local terms energy: -392.412590 where: bonds (distance) C4'-P energy: -70.375 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -90.846 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -109.269 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: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1242.229594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.229594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.791597 (E_RNA) where: Base-Base interactions energy: -869.705 where: short stacking energy: -363.492 Base-Backbone interact. energy: -0.281 local terms energy: -372.805759 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -78.089 flat angles P-C4'-P energy: -66.365 tors. eta vs tors. theta energy: -98.025 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1188.664328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.664328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.883900 (E_RNA) where: Base-Base interactions energy: -856.697 where: short stacking energy: -350.500 Base-Backbone interact. energy: -1.703 local terms energy: -332.483508 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -100.357 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1152.006654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.006654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.571031 (E_RNA) where: Base-Base interactions energy: -795.236 where: short stacking energy: -331.382 Base-Backbone interact. energy: -1.858 local terms energy: -355.476880 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -68.352 flat angles C4'-P-C4' energy: -82.134 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -98.704 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1103.151566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.151566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.236081 (E_RNA) where: Base-Base interactions energy: -808.649 where: short stacking energy: -326.578 Base-Backbone interact. energy: -0.469 local terms energy: -299.118381 where: bonds (distance) C4'-P energy: -64.540 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -85.242 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1004.300648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.300648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.133623 (E_RNA) where: Base-Base interactions energy: -703.109 where: short stacking energy: -281.296 Base-Backbone interact. energy: -1.701 local terms energy: -300.323361 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -68.377 flat angles C4'-P-C4' energy: -71.001 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -74.485 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1462.492997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.492997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.167730 (E_RNA) where: Base-Base interactions energy: -1032.660 where: short stacking energy: -447.653 Base-Backbone interact. energy: -0.238 local terms energy: -430.269809 where: bonds (distance) C4'-P energy: -78.460 bonds (distance) P-C4' energy: -72.119 flat angles C4'-P-C4' energy: -95.804 flat angles P-C4'-P energy: -60.601 tors. eta vs tors. theta energy: -123.286 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1403.443534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.443534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.762746 (E_RNA) where: Base-Base interactions energy: -985.773 where: short stacking energy: -425.292 Base-Backbone interact. energy: 0.672 local terms energy: -418.662416 where: bonds (distance) C4'-P energy: -75.045 bonds (distance) P-C4' energy: -73.202 flat angles C4'-P-C4' energy: -81.306 flat angles P-C4'-P energy: -65.331 tors. eta vs tors. theta energy: -123.778 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1397.606207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.606207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.436882 (E_RNA) where: Base-Base interactions energy: -983.912 where: short stacking energy: -439.356 Base-Backbone interact. energy: -1.215 local terms energy: -413.310302 where: bonds (distance) C4'-P energy: -73.418 bonds (distance) P-C4' energy: -73.971 flat angles C4'-P-C4' energy: -79.382 flat angles P-C4'-P energy: -58.855 tors. eta vs tors. theta energy: -127.685 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1331.628073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.628073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.035637 (E_RNA) where: Base-Base interactions energy: -919.533 where: short stacking energy: -403.059 Base-Backbone interact. energy: -3.824 local terms energy: -408.678447 where: bonds (distance) C4'-P energy: -70.733 bonds (distance) P-C4' energy: -80.334 flat angles C4'-P-C4' energy: -82.313 flat angles P-C4'-P energy: -57.875 tors. eta vs tors. theta energy: -117.423 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1322.989033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.989033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.534062 (E_RNA) where: Base-Base interactions energy: -939.265 where: short stacking energy: -398.577 Base-Backbone interact. energy: -2.191 local terms energy: -382.078077 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -88.843 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -118.125 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: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1239.928323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.928323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.611302 (E_RNA) where: Base-Base interactions energy: -894.194 where: short stacking energy: -378.348 Base-Backbone interact. energy: -1.019 local terms energy: -345.398085 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -117.524 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1172.064488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.064488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.828124 (E_RNA) where: Base-Base interactions energy: -817.125 where: short stacking energy: -353.259 Base-Backbone interact. energy: 1.383 local terms energy: -359.085899 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -78.383 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -98.709 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1154.157274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.157274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.204869 (E_RNA) where: Base-Base interactions energy: -834.332 where: short stacking energy: -326.888 Base-Backbone interact. energy: -1.320 local terms energy: -321.552692 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -89.711 Dist. restrs. and SS energy: 3.048 (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: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1098.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.270500 (E_RNA) where: Base-Base interactions energy: -771.725 where: short stacking energy: -324.683 Base-Backbone interact. energy: 0.367 local terms energy: -327.912318 where: bonds (distance) C4'-P energy: -63.937 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -89.567 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1023.590538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.590538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.477348 (E_RNA) where: Base-Base interactions energy: -720.467 where: short stacking energy: -286.142 Base-Backbone interact. energy: -1.063 local terms energy: -302.947983 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -70.645 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -73.736 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1435.352983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.352983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.093330 (E_RNA) where: Base-Base interactions energy: -989.350 where: short stacking energy: -422.401 Base-Backbone interact. energy: -1.327 local terms energy: -445.416248 where: bonds (distance) C4'-P energy: -78.245 bonds (distance) P-C4' energy: -88.399 flat angles C4'-P-C4' energy: -92.223 flat angles P-C4'-P energy: -64.849 tors. eta vs tors. theta energy: -121.700 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1420.361241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.361241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.189109 (E_RNA) where: Base-Base interactions energy: -1003.297 where: short stacking energy: -414.508 Base-Backbone interact. energy: -2.127 local terms energy: -415.764744 where: bonds (distance) C4'-P energy: -69.827 bonds (distance) P-C4' energy: -69.384 flat angles C4'-P-C4' energy: -90.725 flat angles P-C4'-P energy: -68.629 tors. eta vs tors. theta energy: -117.201 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: 248 Temperature: 1.000000 Total energy: -1393.793729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.793729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.674890 (E_RNA) where: Base-Base interactions energy: -993.596 where: short stacking energy: -415.253 Base-Backbone interact. energy: -2.695 local terms energy: -398.384105 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -87.766 flat angles P-C4'-P energy: -54.806 tors. eta vs tors. theta energy: -126.203 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1316.435542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.435542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.360364 (E_RNA) where: Base-Base interactions energy: -924.990 where: short stacking energy: -415.428 Base-Backbone interact. energy: -0.465 local terms energy: -391.905209 where: bonds (distance) C4'-P energy: -77.671 bonds (distance) P-C4' energy: -71.637 flat angles C4'-P-C4' energy: -80.135 flat angles P-C4'-P energy: -52.088 tors. eta vs tors. theta energy: -110.374 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1273.326725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.326725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.709817 (E_RNA) where: Base-Base interactions energy: -876.833 where: short stacking energy: -389.196 Base-Backbone interact. energy: -1.151 local terms energy: -395.725636 where: bonds (distance) C4'-P energy: -73.738 bonds (distance) P-C4' energy: -76.372 flat angles C4'-P-C4' energy: -73.767 flat angles P-C4'-P energy: -55.544 tors. eta vs tors. theta energy: -116.304 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: 248 Temperature: 1.150000 Total energy: -1276.454249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.454249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.996488 (E_RNA) where: Base-Base interactions energy: -908.591 where: short stacking energy: -402.198 Base-Backbone interact. energy: -0.691 local terms energy: -367.714512 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -83.807 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -116.023 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1205.143075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.143075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.319599 (E_RNA) where: Base-Base interactions energy: -861.250 where: short stacking energy: -358.287 Base-Backbone interact. energy: 1.136 local terms energy: -346.206029 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -69.656 flat angles C4'-P-C4' energy: -76.462 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -109.595 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1167.442228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.442228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.909967 (E_RNA) where: Base-Base interactions energy: -799.556 where: short stacking energy: -320.367 Base-Backbone interact. energy: -1.662 local terms energy: -371.692453 where: bonds (distance) C4'-P energy: -71.635 bonds (distance) P-C4' energy: -70.482 flat angles C4'-P-C4' energy: -82.124 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -99.838 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1100.613193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.613193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.846947 (E_RNA) where: Base-Base interactions energy: -749.236 where: short stacking energy: -293.379 Base-Backbone interact. energy: 1.479 local terms energy: -354.090307 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -71.529 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -90.273 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -991.798375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.798375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.701844 (E_RNA) where: Base-Base interactions energy: -692.457 where: short stacking energy: -286.074 Base-Backbone interact. energy: 0.621 local terms energy: -300.865482 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -64.561 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -81.229 Dist. restrs. and SS energy: 0.903 (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: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1433.129864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.129864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.538695 (E_RNA) where: Base-Base interactions energy: -1013.657 where: short stacking energy: -442.450 Base-Backbone interact. energy: 0.061 local terms energy: -419.942816 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -73.627 flat angles C4'-P-C4' energy: -86.021 flat angles P-C4'-P energy: -66.914 tors. eta vs tors. theta energy: -126.974 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: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1441.872384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.872384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.338834 (E_RNA) where: Base-Base interactions energy: -1016.361 where: short stacking energy: -436.661 Base-Backbone interact. energy: -1.368 local terms energy: -424.610300 where: bonds (distance) C4'-P energy: -76.634 bonds (distance) P-C4' energy: -73.440 flat angles C4'-P-C4' energy: -93.428 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -122.428 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1390.096394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.096394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.682308 (E_RNA) where: Base-Base interactions energy: -980.500 where: short stacking energy: -427.867 Base-Backbone interact. energy: 0.884 local terms energy: -411.065799 where: bonds (distance) C4'-P energy: -67.111 bonds (distance) P-C4' energy: -71.026 flat angles C4'-P-C4' energy: -87.614 flat angles P-C4'-P energy: -58.773 tors. eta vs tors. theta energy: -126.542 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: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1326.049318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.049318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.776721 (E_RNA) where: Base-Base interactions energy: -937.512 where: short stacking energy: -405.773 Base-Backbone interact. energy: -1.540 local terms energy: -387.724308 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -70.247 flat angles C4'-P-C4' energy: -80.363 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -118.499 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1287.230993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.230993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.702607 (E_RNA) where: Base-Base interactions energy: -915.069 where: short stacking energy: -382.341 Base-Backbone interact. energy: -0.386 local terms energy: -372.247501 where: bonds (distance) C4'-P energy: -73.494 bonds (distance) P-C4' energy: -75.162 flat angles C4'-P-C4' energy: -74.768 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -104.366 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1257.466705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.466705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.058253 (E_RNA) where: Base-Base interactions energy: -906.498 where: short stacking energy: -381.422 Base-Backbone interact. energy: -1.794 local terms energy: -349.765988 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -62.496 flat angles C4'-P-C4' energy: -76.470 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -105.300 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1210.961384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.961384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.989198 (E_RNA) where: Base-Base interactions energy: -861.099 where: short stacking energy: -360.474 Base-Backbone interact. energy: 0.171 local terms energy: -351.061775 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -81.257 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -96.766 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1155.803684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.803684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.944208 (E_RNA) where: Base-Base interactions energy: -825.515 where: short stacking energy: -341.343 Base-Backbone interact. energy: 2.881 local terms energy: -335.309721 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -67.103 flat angles C4'-P-C4' energy: -74.824 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -86.637 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1057.508070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.508070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.079798 (E_RNA) where: Base-Base interactions energy: -741.047 where: short stacking energy: -294.316 Base-Backbone interact. energy: -1.020 local terms energy: -316.013020 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -69.217 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -86.561 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: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1020.224320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.224320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.847454 (E_RNA) where: Base-Base interactions energy: -723.061 where: short stacking energy: -280.063 Base-Backbone interact. energy: 2.552 local terms energy: -300.338802 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -70.188 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1434.415207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.415207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.957978 (E_RNA) where: Base-Base interactions energy: -997.293 where: short stacking energy: -433.323 Base-Backbone interact. energy: 0.583 local terms energy: -438.248130 where: bonds (distance) C4'-P energy: -78.357 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -90.884 flat angles P-C4'-P energy: -63.080 tors. eta vs tors. theta energy: -125.908 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: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1437.457475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.457475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.916448 (E_RNA) where: Base-Base interactions energy: -1032.556 where: short stacking energy: -446.808 Base-Backbone interact. energy: -2.401 local terms energy: -402.958829 where: bonds (distance) C4'-P energy: -73.654 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -87.159 flat angles P-C4'-P energy: -58.986 tors. eta vs tors. theta energy: -121.071 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1400.763727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.763727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.634433 (E_RNA) where: Base-Base interactions energy: -981.102 where: short stacking energy: -425.470 Base-Backbone interact. energy: -0.746 local terms energy: -419.787190 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -79.600 flat angles C4'-P-C4' energy: -85.949 flat angles P-C4'-P energy: -64.863 tors. eta vs tors. theta energy: -121.275 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1353.278356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.278356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.493480 (E_RNA) where: Base-Base interactions energy: -920.521 where: short stacking energy: -392.410 Base-Backbone interact. energy: -1.671 local terms energy: -432.301202 where: bonds (distance) C4'-P energy: -73.070 bonds (distance) P-C4' energy: -79.737 flat angles C4'-P-C4' energy: -91.326 flat angles P-C4'-P energy: -63.373 tors. eta vs tors. theta energy: -124.795 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1272.076135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.076135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.628225 (E_RNA) where: Base-Base interactions energy: -914.203 where: short stacking energy: -388.529 Base-Backbone interact. energy: -0.739 local terms energy: -357.686120 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -78.461 flat angles P-C4'-P energy: -54.874 tors. eta vs tors. theta energy: -112.448 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1238.554370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.554370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.588174 (E_RNA) where: Base-Base interactions energy: -882.645 where: short stacking energy: -375.973 Base-Backbone interact. energy: -1.109 local terms energy: -355.833291 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -61.926 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -105.689 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1165.500586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.500586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.415361 (E_RNA) where: Base-Base interactions energy: -840.850 where: short stacking energy: -346.141 Base-Backbone interact. energy: -1.499 local terms energy: -326.066499 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -67.024 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -93.298 Dist. restrs. and SS energy: 2.915 (S_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: 250 Temperature: 1.250000 Total energy: -1183.863654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.863654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.135126 (E_RNA) where: Base-Base interactions energy: -869.471 where: short stacking energy: -337.129 Base-Backbone interact. energy: -1.605 local terms energy: -314.059089 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -73.954 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -89.240 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. 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: -1067.373959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.373959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.393006 (E_RNA) where: Base-Base interactions energy: -760.817 where: short stacking energy: -309.686 Base-Backbone interact. energy: -0.644 local terms energy: -306.931834 where: bonds (distance) C4'-P energy: -65.565 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -86.024 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1040.560518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.560518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.048423 (E_RNA) where: Base-Base interactions energy: -734.466 where: short stacking energy: -315.500 Base-Backbone interact. energy: -1.731 local terms energy: -304.851246 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -84.082 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1414.172946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.172946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.490429 (E_RNA) where: Base-Base interactions energy: -1003.535 where: short stacking energy: -414.235 Base-Backbone interact. energy: -1.987 local terms energy: -408.967997 where: bonds (distance) C4'-P energy: -81.056 bonds (distance) P-C4' energy: -76.446 flat angles C4'-P-C4' energy: -80.625 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -116.641 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1419.085431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.085431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.703573 (E_RNA) where: Base-Base interactions energy: -984.608 where: short stacking energy: -427.635 Base-Backbone interact. energy: -2.655 local terms energy: -432.440306 where: bonds (distance) C4'-P energy: -78.447 bonds (distance) P-C4' energy: -80.542 flat angles C4'-P-C4' energy: -83.982 flat angles P-C4'-P energy: -65.819 tors. eta vs tors. theta energy: -123.651 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1406.228332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.228332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.011882 (E_RNA) where: Base-Base interactions energy: -986.504 where: short stacking energy: -412.739 Base-Backbone interact. energy: -2.651 local terms energy: -417.856882 where: bonds (distance) C4'-P energy: -70.144 bonds (distance) P-C4' energy: -75.167 flat angles C4'-P-C4' energy: -84.711 flat angles P-C4'-P energy: -63.268 tors. eta vs tors. theta energy: -124.566 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: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1354.615554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.615554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.315675 (E_RNA) where: Base-Base interactions energy: -952.825 where: short stacking energy: -403.275 Base-Backbone interact. energy: -2.091 local terms energy: -400.399536 where: bonds (distance) C4'-P energy: -67.765 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -85.257 flat angles P-C4'-P energy: -55.925 tors. eta vs tors. theta energy: -118.023 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1288.663576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.663576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.149675 (E_RNA) where: Base-Base interactions energy: -910.269 where: short stacking energy: -383.269 Base-Backbone interact. energy: 2.160 local terms energy: -381.040815 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -79.176 flat angles P-C4'-P energy: -56.624 tors. eta vs tors. theta energy: -107.712 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1261.279345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.279345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.264152 (E_RNA) where: Base-Base interactions energy: -888.017 where: short stacking energy: -380.672 Base-Backbone interact. energy: -1.821 local terms energy: -372.426240 where: bonds (distance) C4'-P energy: -67.384 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -82.693 flat angles P-C4'-P energy: -50.613 tors. eta vs tors. theta energy: -111.661 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1153.376779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.376779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.871458 (E_RNA) where: Base-Base interactions energy: -800.784 where: short stacking energy: -341.246 Base-Backbone interact. energy: -0.666 local terms energy: -354.421601 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -86.558 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1166.782842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.782842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.308892 (E_RNA) where: Base-Base interactions energy: -828.436 where: short stacking energy: -337.323 Base-Backbone interact. energy: -2.331 local terms energy: -336.542023 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -81.209 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -104.445 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1024.565345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.565345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.167714 (E_RNA) where: Base-Base interactions energy: -725.404 where: short stacking energy: -300.972 Base-Backbone interact. energy: -1.244 local terms energy: -298.520481 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -70.024 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -78.357 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1010.728090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.728090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.320727 (E_RNA) where: Base-Base interactions energy: -706.033 where: short stacking energy: -287.413 Base-Backbone interact. energy: 3.014 local terms energy: -308.301516 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -70.466 flat angles C4'-P-C4' energy: -66.007 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -70.090 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1447.054784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.054784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.598746 (E_RNA) where: Base-Base interactions energy: -1005.237 where: short stacking energy: -437.452 Base-Backbone interact. energy: -0.519 local terms energy: -441.842922 where: bonds (distance) C4'-P energy: -78.407 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -92.812 flat angles P-C4'-P energy: -60.310 tors. eta vs tors. theta energy: -130.085 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: 252 Temperature: 0.950000 Total energy: -1407.903052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.903052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.782001 (E_RNA) where: Base-Base interactions energy: -996.924 where: short stacking energy: -416.614 Base-Backbone interact. energy: -3.323 local terms energy: -408.534875 where: bonds (distance) C4'-P energy: -77.187 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -89.895 flat angles P-C4'-P energy: -55.667 tors. eta vs tors. theta energy: -122.307 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: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1400.536961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.536961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.978094 (E_RNA) where: Base-Base interactions energy: -994.119 where: short stacking energy: -424.114 Base-Backbone interact. energy: -1.251 local terms energy: -405.607825 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -76.981 flat angles C4'-P-C4' energy: -77.054 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -123.816 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1318.644767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.644767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.298982 (E_RNA) where: Base-Base interactions energy: -937.355 where: short stacking energy: -414.208 Base-Backbone interact. energy: 0.407 local terms energy: -382.351424 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -68.922 flat angles C4'-P-C4' energy: -84.995 flat angles P-C4'-P energy: -53.615 tors. eta vs tors. theta energy: -120.482 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: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1314.787444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.787444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.318114 (E_RNA) where: Base-Base interactions energy: -921.746 where: short stacking energy: -387.673 Base-Backbone interact. energy: -1.144 local terms energy: -392.428931 where: bonds (distance) C4'-P energy: -73.793 bonds (distance) P-C4' energy: -74.324 flat angles C4'-P-C4' energy: -75.551 flat angles P-C4'-P energy: -58.551 tors. eta vs tors. theta energy: -110.210 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1257.071100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.071100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.642600 (E_RNA) where: Base-Base interactions energy: -893.629 where: short stacking energy: -369.485 Base-Backbone interact. energy: -1.230 local terms energy: -363.783426 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -87.570 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -103.420 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1182.567500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.567500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.999638 (E_RNA) where: Base-Base interactions energy: -852.959 where: short stacking energy: -337.188 Base-Backbone interact. energy: -1.111 local terms energy: -329.929822 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -64.559 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -95.998 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1154.473193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.473193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.502894 (E_RNA) where: Base-Base interactions energy: -839.333 where: short stacking energy: -332.009 Base-Backbone interact. energy: 0.495 local terms energy: -316.664886 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -76.541 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -80.290 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: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1021.326716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.326716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.225350 (E_RNA) where: Base-Base interactions energy: -740.339 where: short stacking energy: -294.831 Base-Backbone interact. energy: 1.462 local terms energy: -283.348952 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -60.775 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -974.328652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.328652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.570861 (E_RNA) where: Base-Base interactions energy: -684.275 where: short stacking energy: -274.668 Base-Backbone interact. energy: -0.382 local terms energy: -291.913279 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 2.242 (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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1438.687555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.687555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.413302 (E_RNA) where: Base-Base interactions energy: -1010.947 where: short stacking energy: -436.264 Base-Backbone interact. energy: -0.842 local terms energy: -427.624873 where: bonds (distance) C4'-P energy: -76.186 bonds (distance) P-C4' energy: -75.154 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -60.313 tors. eta vs tors. theta energy: -130.672 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: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1424.429951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.429951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.026091 (E_RNA) where: Base-Base interactions energy: -997.534 where: short stacking energy: -441.032 Base-Backbone interact. energy: -1.270 local terms energy: -426.221283 where: bonds (distance) C4'-P energy: -74.322 bonds (distance) P-C4' energy: -78.298 flat angles C4'-P-C4' energy: -89.476 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -122.518 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: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1363.830460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.830460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.506942 (E_RNA) where: Base-Base interactions energy: -973.013 where: short stacking energy: -409.258 Base-Backbone interact. energy: -0.384 local terms energy: -391.110330 where: bonds (distance) C4'-P energy: -64.889 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -87.411 flat angles P-C4'-P energy: -60.681 tors. eta vs tors. theta energy: -113.527 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1344.152717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.152717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.748195 (E_RNA) where: Base-Base interactions energy: -955.461 where: short stacking energy: -406.440 Base-Backbone interact. energy: -0.848 local terms energy: -388.438826 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -73.990 flat angles C4'-P-C4' energy: -79.329 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -123.566 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: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1288.844077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.844077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.467604 (E_RNA) where: Base-Base interactions energy: -915.681 where: short stacking energy: -387.296 Base-Backbone interact. energy: -1.075 local terms energy: -372.711460 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -83.882 flat angles P-C4'-P energy: -51.522 tors. eta vs tors. theta energy: -111.937 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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1264.816679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.816679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.565623 (E_RNA) where: Base-Base interactions energy: -875.483 where: short stacking energy: -372.198 Base-Backbone interact. energy: -0.141 local terms energy: -391.941614 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -75.745 flat angles C4'-P-C4' energy: -84.366 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -113.063 Dist. restrs. and SS energy: 2.749 (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: 253 Temperature: 1.200000 Total energy: -1246.858344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.858344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.127459 (E_RNA) where: Base-Base interactions energy: -899.464 where: short stacking energy: -351.683 Base-Backbone interact. energy: 0.570 local terms energy: -349.232741 where: bonds (distance) C4'-P energy: -68.858 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -46.094 tors. eta vs tors. theta energy: -96.139 Dist. restrs. and SS energy: 1.269 (S_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: 253 Temperature: 1.250000 Total energy: -1184.018545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.018545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.792380 (E_RNA) where: Base-Base interactions energy: -844.839 where: short stacking energy: -340.538 Base-Backbone interact. energy: -0.144 local terms energy: -339.809117 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -97.345 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1032.060068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.060068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.015930 (E_RNA) where: Base-Base interactions energy: -732.968 where: short stacking energy: -299.978 Base-Backbone interact. energy: -2.369 local terms energy: -298.679382 where: bonds (distance) C4'-P energy: -66.679 bonds (distance) P-C4' energy: -72.805 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -946.403162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.403162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.232014 (E_RNA) where: Base-Base interactions energy: -648.624 where: short stacking energy: -287.855 Base-Backbone interact. energy: -1.174 local terms energy: -302.433863 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -73.329 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. 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: -1448.890874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.890874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.161540 (E_RNA) where: Base-Base interactions energy: -1018.929 where: short stacking energy: -441.196 Base-Backbone interact. energy: 0.754 local terms energy: -430.986579 where: bonds (distance) C4'-P energy: -77.767 bonds (distance) P-C4' energy: -84.221 flat angles C4'-P-C4' energy: -88.741 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -126.019 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1413.375162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.375162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.759976 (E_RNA) where: Base-Base interactions energy: -992.752 where: short stacking energy: -431.449 Base-Backbone interact. energy: -0.982 local terms energy: -420.026087 where: bonds (distance) C4'-P energy: -74.564 bonds (distance) P-C4' energy: -73.789 flat angles C4'-P-C4' energy: -83.920 flat angles P-C4'-P energy: -64.254 tors. eta vs tors. theta energy: -123.500 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1361.622338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.622338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.372168 (E_RNA) where: Base-Base interactions energy: -964.540 where: short stacking energy: -392.967 Base-Backbone interact. energy: -0.077 local terms energy: -397.755698 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -78.626 flat angles C4'-P-C4' energy: -78.332 flat angles P-C4'-P energy: -56.872 tors. eta vs tors. theta energy: -112.555 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1346.358702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.358702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.408263 (E_RNA) where: Base-Base interactions energy: -949.799 where: short stacking energy: -410.556 Base-Backbone interact. energy: 1.067 local terms energy: -398.676744 where: bonds (distance) C4'-P energy: -73.769 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -82.864 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -127.502 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1299.548438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.548438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.958749 (E_RNA) where: Base-Base interactions energy: -938.794 where: short stacking energy: -392.129 Base-Backbone interact. energy: -1.212 local terms energy: -360.952627 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -78.875 flat angles P-C4'-P energy: -50.552 tors. eta vs tors. theta energy: -118.551 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1298.007056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.007056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.923412 (E_RNA) where: Base-Base interactions energy: -926.400 where: short stacking energy: -383.437 Base-Backbone interact. energy: -1.858 local terms energy: -370.665480 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -72.860 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -110.325 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1216.292311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.292311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.689701 (E_RNA) where: Base-Base interactions energy: -857.797 where: short stacking energy: -363.301 Base-Backbone interact. energy: 2.596 local terms energy: -362.489120 where: bonds (distance) C4'-P energy: -73.253 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -100.413 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1187.826011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.826011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.655500 (E_RNA) where: Base-Base interactions energy: -837.459 where: short stacking energy: -365.202 Base-Backbone interact. energy: 0.170 local terms energy: -351.367284 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -104.712 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: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1086.306038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.306038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.997249 (E_RNA) where: Base-Base interactions energy: -768.601 where: short stacking energy: -302.032 Base-Backbone interact. energy: -1.298 local terms energy: -317.098021 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -78.545 flat angles C4'-P-C4' energy: -75.231 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -64.250 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -911.596459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.596459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.504799 (E_RNA) where: Base-Base interactions energy: -637.878 where: short stacking energy: -278.629 Base-Backbone interact. energy: -2.807 local terms energy: -272.819322 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -67.879 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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1451.662465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.662465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.136187 (E_RNA) where: Base-Base interactions energy: -1024.853 where: short stacking energy: -437.674 Base-Backbone interact. energy: 1.750 local terms energy: -429.033404 where: bonds (distance) C4'-P energy: -79.902 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -91.705 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -128.108 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1411.336649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.336649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.256529 (E_RNA) where: Base-Base interactions energy: -997.066 where: short stacking energy: -446.357 Base-Backbone interact. energy: -0.778 local terms energy: -414.412949 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -83.005 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -130.489 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1371.467575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.467575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.000749 (E_RNA) where: Base-Base interactions energy: -966.772 where: short stacking energy: -391.799 Base-Backbone interact. energy: -2.312 local terms energy: -402.916043 where: bonds (distance) C4'-P energy: -64.627 bonds (distance) P-C4' energy: -87.496 flat angles C4'-P-C4' energy: -79.330 flat angles P-C4'-P energy: -62.401 tors. eta vs tors. theta energy: -109.061 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1331.651221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.651221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.165343 (E_RNA) where: Base-Base interactions energy: -944.444 where: short stacking energy: -389.492 Base-Backbone interact. energy: -1.323 local terms energy: -386.398633 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -88.794 flat angles P-C4'-P energy: -58.599 tors. eta vs tors. theta energy: -119.105 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1303.513024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.513024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.148649 (E_RNA) where: Base-Base interactions energy: -928.067 where: short stacking energy: -413.425 Base-Backbone interact. energy: -0.310 local terms energy: -376.771578 where: bonds (distance) C4'-P energy: -64.770 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -76.498 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -119.404 Dist. restrs. and SS energy: 1.636 (S_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: 255 Temperature: 1.150000 Total energy: -1279.172610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.172610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.863261 (E_RNA) where: Base-Base interactions energy: -899.334 where: short stacking energy: -375.361 Base-Backbone interact. energy: -0.654 local terms energy: -379.875147 where: bonds (distance) C4'-P energy: -73.118 bonds (distance) P-C4' energy: -77.548 flat angles C4'-P-C4' energy: -72.493 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -105.663 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1231.156870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.156870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.549451 (E_RNA) where: Base-Base interactions energy: -870.973 where: short stacking energy: -349.524 Base-Backbone interact. energy: -0.607 local terms energy: -359.969868 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -66.306 flat angles C4'-P-C4' energy: -72.403 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -107.514 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: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1095.581338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.581338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.418477 (E_RNA) where: Base-Base interactions energy: -797.006 where: short stacking energy: -326.256 Base-Backbone interact. energy: 1.988 local terms energy: -301.400924 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -75.361 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -72.533 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1154.177137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.177137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.396724 (E_RNA) where: Base-Base interactions energy: -805.435 where: short stacking energy: -332.716 Base-Backbone interact. energy: 1.884 local terms energy: -352.845619 where: bonds (distance) C4'-P energy: -62.317 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -65.319 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -101.301 Dist. restrs. and SS energy: 2.220 (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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -918.426617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.426617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.430683 (E_RNA) where: Base-Base interactions energy: -649.246 where: short stacking energy: -254.660 Base-Backbone interact. energy: -2.174 local terms energy: -272.009977 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1455.698801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.698801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.934882 (E_RNA) where: Base-Base interactions energy: -1010.065 where: short stacking energy: -450.187 Base-Backbone interact. energy: 0.525 local terms energy: -446.395101 where: bonds (distance) C4'-P energy: -80.312 bonds (distance) P-C4' energy: -79.096 flat angles C4'-P-C4' energy: -88.517 flat angles P-C4'-P energy: -61.527 tors. eta vs tors. theta energy: -136.944 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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1416.035992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.035992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.176301 (E_RNA) where: Base-Base interactions energy: -1008.962 where: short stacking energy: -433.060 Base-Backbone interact. energy: -0.695 local terms energy: -406.519577 where: bonds (distance) C4'-P energy: -77.927 bonds (distance) P-C4' energy: -72.563 flat angles C4'-P-C4' energy: -77.595 flat angles P-C4'-P energy: -55.496 tors. eta vs tors. theta energy: -122.938 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: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1385.526629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.526629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.407244 (E_RNA) where: Base-Base interactions energy: -977.792 where: short stacking energy: -399.532 Base-Backbone interact. energy: 0.566 local terms energy: -409.180669 where: bonds (distance) C4'-P energy: -80.098 bonds (distance) P-C4' energy: -73.307 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -65.401 tors. eta vs tors. theta energy: -112.162 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: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1348.179430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.179430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.475667 (E_RNA) where: Base-Base interactions energy: -952.417 where: short stacking energy: -410.429 Base-Backbone interact. energy: -1.184 local terms energy: -394.874520 where: bonds (distance) C4'-P energy: -62.127 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -83.029 flat angles P-C4'-P energy: -58.846 tors. eta vs tors. theta energy: -124.007 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: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1292.835781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.835781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.842100 (E_RNA) where: Base-Base interactions energy: -927.275 where: short stacking energy: -390.305 Base-Backbone interact. energy: -0.014 local terms energy: -366.553063 where: bonds (distance) C4'-P energy: -59.116 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -78.501 flat angles P-C4'-P energy: -59.013 tors. eta vs tors. theta energy: -104.784 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1290.059277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.059277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.080105 (E_RNA) where: Base-Base interactions energy: -911.627 where: short stacking energy: -372.375 Base-Backbone interact. energy: 2.151 local terms energy: -381.604440 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -54.940 tors. eta vs tors. theta energy: -115.369 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1243.451119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.451119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.903334 (E_RNA) where: Base-Base interactions energy: -867.039 where: short stacking energy: -373.823 Base-Backbone interact. energy: 0.159 local terms energy: -377.023532 where: bonds (distance) C4'-P energy: -70.158 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -84.108 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -110.322 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1131.543797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.543797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.111842 (E_RNA) where: Base-Base interactions energy: -823.315 where: short stacking energy: -338.771 Base-Backbone interact. energy: -0.222 local terms energy: -308.574729 where: bonds (distance) C4'-P energy: -59.110 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -66.419 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -76.305 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -993.679392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.679392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.329350 (E_RNA) where: Base-Base interactions energy: -698.744 where: short stacking energy: -271.536 Base-Backbone interact. energy: -0.217 local terms energy: -296.368782 where: bonds (distance) C4'-P energy: -67.034 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -71.855 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: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1174.723335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.723335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.186730 (E_RNA) where: Base-Base interactions energy: -850.910 where: short stacking energy: -364.834 Base-Backbone interact. energy: 0.511 local terms energy: -326.787582 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -107.625 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1447.119853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.119853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.557570 (E_RNA) where: Base-Base interactions energy: -999.178 where: short stacking energy: -452.930 Base-Backbone interact. energy: -0.214 local terms energy: -448.166203 where: bonds (distance) C4'-P energy: -77.137 bonds (distance) P-C4' energy: -90.497 flat angles C4'-P-C4' energy: -86.492 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -136.113 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1410.268236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.268236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.899310 (E_RNA) where: Base-Base interactions energy: -1001.740 where: short stacking energy: -420.840 Base-Backbone interact. energy: 0.455 local terms energy: -409.614093 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -81.791 flat angles C4'-P-C4' energy: -87.207 flat angles P-C4'-P energy: -55.664 tors. eta vs tors. theta energy: -123.756 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1377.831016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.831016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.731702 (E_RNA) where: Base-Base interactions energy: -975.547 where: short stacking energy: -394.476 Base-Backbone interact. energy: -0.653 local terms energy: -402.531244 where: bonds (distance) C4'-P energy: -76.323 bonds (distance) P-C4' energy: -70.772 flat angles C4'-P-C4' energy: -86.911 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -119.107 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: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1340.882748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.882748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.131811 (E_RNA) where: Base-Base interactions energy: -948.993 where: short stacking energy: -415.381 Base-Backbone interact. energy: -0.975 local terms energy: -391.164038 where: bonds (distance) C4'-P energy: -67.300 bonds (distance) P-C4' energy: -66.635 flat angles C4'-P-C4' energy: -85.958 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -117.954 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1266.697716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.697716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.201281 (E_RNA) where: Base-Base interactions energy: -903.638 where: short stacking energy: -369.183 Base-Backbone interact. energy: -2.463 local terms energy: -362.099479 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -89.405 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -101.813 Dist. restrs. and SS energy: 1.504 (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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1276.975693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.975693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.930996 (E_RNA) where: Base-Base interactions energy: -924.884 where: short stacking energy: -380.731 Base-Backbone interact. energy: 1.084 local terms energy: -354.131119 where: bonds (distance) C4'-P energy: -67.703 bonds (distance) P-C4' energy: -65.553 flat angles C4'-P-C4' energy: -72.629 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -104.315 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1180.277175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.277175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.915521 (E_RNA) where: Base-Base interactions energy: -828.779 where: short stacking energy: -347.109 Base-Backbone interact. energy: -1.127 local terms energy: -351.009408 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -77.670 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -98.404 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1108.334712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.334712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.957602 (E_RNA) where: Base-Base interactions energy: -801.588 where: short stacking energy: -327.207 Base-Backbone interact. energy: -0.250 local terms energy: -307.119680 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -78.699 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1022.147008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.147008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.166472 (E_RNA) where: Base-Base interactions energy: -726.830 where: short stacking energy: -281.825 Base-Backbone interact. energy: -0.880 local terms energy: -297.456398 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: 3.019 (S_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: 257 Temperature: 1.350000 Total energy: -1141.329908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.329908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.838283 (E_RNA) where: Base-Base interactions energy: -812.258 where: short stacking energy: -340.043 Base-Backbone interact. energy: -0.070 local terms energy: -331.510110 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -100.899 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1449.809622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.809622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.500300 (E_RNA) where: Base-Base interactions energy: -1006.624 where: short stacking energy: -452.365 Base-Backbone interact. energy: -1.369 local terms energy: -442.507300 where: bonds (distance) C4'-P energy: -69.040 bonds (distance) P-C4' energy: -78.633 flat angles C4'-P-C4' energy: -91.370 flat angles P-C4'-P energy: -70.445 tors. eta vs tors. theta energy: -133.019 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: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1411.101974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.061171 (E_RNA) where: Base-Base interactions energy: -988.583 where: short stacking energy: -434.609 Base-Backbone interact. energy: 0.226 local terms energy: -423.703626 where: bonds (distance) C4'-P energy: -77.838 bonds (distance) P-C4' energy: -80.318 flat angles C4'-P-C4' energy: -88.683 flat angles P-C4'-P energy: -59.667 tors. eta vs tors. theta energy: -117.199 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1374.947707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.947707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.620183 (E_RNA) where: Base-Base interactions energy: -987.120 where: short stacking energy: -407.240 Base-Backbone interact. energy: -2.636 local terms energy: -385.863918 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -74.175 flat angles C4'-P-C4' energy: -82.696 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -116.529 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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1337.195861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.195861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.533177 (E_RNA) where: Base-Base interactions energy: -940.552 where: short stacking energy: -394.463 Base-Backbone interact. energy: -0.200 local terms energy: -396.781345 where: bonds (distance) C4'-P energy: -66.718 bonds (distance) P-C4' energy: -71.827 flat angles C4'-P-C4' energy: -86.741 flat angles P-C4'-P energy: -54.659 tors. eta vs tors. theta energy: -116.836 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: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1291.062163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.062163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.873331 (E_RNA) where: Base-Base interactions energy: -908.621 where: short stacking energy: -375.278 Base-Backbone interact. energy: 0.324 local terms energy: -383.576352 where: bonds (distance) C4'-P energy: -65.039 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -75.971 flat angles P-C4'-P energy: -59.793 tors. eta vs tors. theta energy: -112.388 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: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1228.567741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.567741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.621909 (E_RNA) where: Base-Base interactions energy: -894.636 where: short stacking energy: -363.464 Base-Backbone interact. energy: 0.053 local terms energy: -335.039094 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -63.924 flat angles C4'-P-C4' energy: -77.601 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -101.488 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1182.653100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.653100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.559029 (E_RNA) where: Base-Base interactions energy: -820.865 where: short stacking energy: -349.323 Base-Backbone interact. energy: -1.350 local terms energy: -361.344240 where: bonds (distance) C4'-P energy: -67.901 bonds (distance) P-C4' energy: -66.630 flat angles C4'-P-C4' energy: -75.526 flat angles P-C4'-P energy: -52.473 tors. eta vs tors. theta energy: -98.815 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1130.784103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.784103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.401583 (E_RNA) where: Base-Base interactions energy: -788.590 where: short stacking energy: -336.926 Base-Backbone interact. energy: -2.494 local terms energy: -341.317109 where: bonds (distance) C4'-P energy: -60.627 bonds (distance) P-C4' energy: -74.182 flat angles C4'-P-C4' energy: -79.046 flat angles P-C4'-P energy: -46.533 tors. eta vs tors. theta energy: -80.929 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1147.625537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.625537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.996532 (E_RNA) where: Base-Base interactions energy: -798.879 where: short stacking energy: -341.692 Base-Backbone interact. energy: -0.340 local terms energy: -350.776951 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -70.305 flat angles C4'-P-C4' energy: -74.012 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -99.251 Dist. restrs. and SS energy: 2.371 (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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -994.319643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.319643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.636299 (E_RNA) where: Base-Base interactions energy: -731.226 where: short stacking energy: -282.625 Base-Backbone interact. energy: -1.439 local terms energy: -263.972188 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -72.350 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1459.858034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.858034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.381614 (E_RNA) where: Base-Base interactions energy: -1017.179 where: short stacking energy: -439.156 Base-Backbone interact. energy: -0.172 local terms energy: -443.030933 where: bonds (distance) C4'-P energy: -80.643 bonds (distance) P-C4' energy: -76.732 flat angles C4'-P-C4' energy: -90.690 flat angles P-C4'-P energy: -61.568 tors. eta vs tors. theta energy: -133.398 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1417.076590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.076590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.491203 (E_RNA) where: Base-Base interactions energy: -985.629 where: short stacking energy: -424.327 Base-Backbone interact. energy: -2.211 local terms energy: -429.652076 where: bonds (distance) C4'-P energy: -76.708 bonds (distance) P-C4' energy: -75.763 flat angles C4'-P-C4' energy: -93.791 flat angles P-C4'-P energy: -64.176 tors. eta vs tors. theta energy: -119.214 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: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1380.786478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.786478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.854514 (E_RNA) where: Base-Base interactions energy: -978.584 where: short stacking energy: -405.398 Base-Backbone interact. energy: -1.541 local terms energy: -401.728805 where: bonds (distance) C4'-P energy: -79.611 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -86.675 flat angles P-C4'-P energy: -58.444 tors. eta vs tors. theta energy: -113.367 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: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1351.424699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.424699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.190715 (E_RNA) where: Base-Base interactions energy: -960.716 where: short stacking energy: -396.301 Base-Backbone interact. energy: 2.551 local terms energy: -394.026174 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -65.543 flat angles C4'-P-C4' energy: -78.820 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -128.964 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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1297.636250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.636250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.781268 (E_RNA) where: Base-Base interactions energy: -929.289 where: short stacking energy: -390.481 Base-Backbone interact. energy: 1.596 local terms energy: -371.088587 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -70.620 flat angles C4'-P-C4' energy: -78.681 flat angles P-C4'-P energy: -53.041 tors. eta vs tors. theta energy: -114.620 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: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1250.064965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.064965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.679315 (E_RNA) where: Base-Base interactions energy: -883.965 where: short stacking energy: -372.164 Base-Backbone interact. energy: -0.370 local terms energy: -367.344580 where: bonds (distance) C4'-P energy: -63.631 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -109.513 Dist. restrs. and SS energy: 1.614 (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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1167.362273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.362273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.731098 (E_RNA) where: Base-Base interactions energy: -809.068 where: short stacking energy: -353.020 Base-Backbone interact. energy: -1.216 local terms energy: -358.446613 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -70.949 flat angles C4'-P-C4' energy: -79.319 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -96.541 Dist. restrs. and SS energy: 1.369 (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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1153.152228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.152228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.154470 (E_RNA) where: Base-Base interactions energy: -813.909 where: short stacking energy: -336.975 Base-Backbone interact. energy: 0.662 local terms energy: -340.906911 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -72.435 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -90.078 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1109.137435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.137435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.679692 (E_RNA) where: Base-Base interactions energy: -812.888 where: short stacking energy: -353.068 Base-Backbone interact. energy: -2.517 local terms energy: -295.274503 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -71.536 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -92.001 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1038.448219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.448219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.364719 (E_RNA) where: Base-Base interactions energy: -745.247 where: short stacking energy: -301.797 Base-Backbone interact. energy: 6.523 local terms energy: -300.640959 where: bonds (distance) C4'-P energy: -63.957 bonds (distance) P-C4' energy: -69.829 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -76.268 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1440.626037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.626037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.196948 (E_RNA) where: Base-Base interactions energy: -1016.418 where: short stacking energy: -451.605 Base-Backbone interact. energy: -2.133 local terms energy: -422.646429 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -70.882 flat angles C4'-P-C4' energy: -98.332 flat angles P-C4'-P energy: -61.208 tors. eta vs tors. theta energy: -124.124 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: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1416.500028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.500028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.990590 (E_RNA) where: Base-Base interactions energy: -1002.863 where: short stacking energy: -420.818 Base-Backbone interact. energy: -1.221 local terms energy: -412.907276 where: bonds (distance) C4'-P energy: -71.204 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -91.451 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -123.016 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: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1375.659078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.659078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.773651 (E_RNA) where: Base-Base interactions energy: -971.235 where: short stacking energy: -421.328 Base-Backbone interact. energy: 2.922 local terms energy: -408.460747 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -79.380 flat angles C4'-P-C4' energy: -88.947 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -119.325 Dist. restrs. and SS energy: 1.115 (S_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: 260 Temperature: 1.050000 Total energy: -1356.712827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.712827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.086243 (E_RNA) where: Base-Base interactions energy: -952.686 where: short stacking energy: -387.314 Base-Backbone interact. energy: -0.768 local terms energy: -403.631711 where: bonds (distance) C4'-P energy: -69.449 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -85.851 flat angles P-C4'-P energy: -63.894 tors. eta vs tors. theta energy: -115.063 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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1305.985655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.985655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.631633 (E_RNA) where: Base-Base interactions energy: -920.321 where: short stacking energy: -367.061 Base-Backbone interact. energy: -0.020 local terms energy: -386.290858 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -74.966 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -60.731 tors. eta vs tors. theta energy: -111.775 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: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1278.148383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.148383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.188796 (E_RNA) where: Base-Base interactions energy: -897.151 where: short stacking energy: -377.920 Base-Backbone interact. energy: 1.352 local terms energy: -384.389344 where: bonds (distance) C4'-P energy: -72.812 bonds (distance) P-C4' energy: -69.411 flat angles C4'-P-C4' energy: -78.238 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -114.100 Dist. restrs. and SS energy: 2.040 (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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1205.735495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.735495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.968191 (E_RNA) where: Base-Base interactions energy: -871.175 where: short stacking energy: -378.325 Base-Backbone interact. energy: 0.402 local terms energy: -336.194686 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -56.695 tors. eta vs tors. theta energy: -99.897 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1100.745048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.745048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.302371 (E_RNA) where: Base-Base interactions energy: -777.093 where: short stacking energy: -318.013 Base-Backbone interact. energy: 0.396 local terms energy: -324.605270 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -60.520 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -81.867 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1152.519029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.519029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.793108 (E_RNA) where: Base-Base interactions energy: -834.711 where: short stacking energy: -355.355 Base-Backbone interact. energy: -1.520 local terms energy: -317.561552 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -72.650 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -94.496 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1019.349802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.349802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.580515 (E_RNA) where: Base-Base interactions energy: -724.343 where: short stacking energy: -298.725 Base-Backbone interact. energy: -1.852 local terms energy: -297.386126 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -72.154 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: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1442.527131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.527131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.207908 (E_RNA) where: Base-Base interactions energy: -1014.036 where: short stacking energy: -438.713 Base-Backbone interact. energy: 0.602 local terms energy: -429.774811 where: bonds (distance) C4'-P energy: -76.387 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -92.380 flat angles P-C4'-P energy: -61.688 tors. eta vs tors. theta energy: -125.653 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: 261 Temperature: 0.950000 Total energy: -1369.335872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.335872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.886332 (E_RNA) where: Base-Base interactions energy: -978.460 where: short stacking energy: -428.663 Base-Backbone interact. energy: -1.004 local terms energy: -390.422265 where: bonds (distance) C4'-P energy: -76.346 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -117.184 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1392.197432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.197432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.733339 (E_RNA) where: Base-Base interactions energy: -996.326 where: short stacking energy: -429.590 Base-Backbone interact. energy: 0.283 local terms energy: -396.690231 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -92.675 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -126.168 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1354.781225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.781225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.063596 (E_RNA) where: Base-Base interactions energy: -957.475 where: short stacking energy: -399.887 Base-Backbone interact. energy: -2.980 local terms energy: -394.608595 where: bonds (distance) C4'-P energy: -72.866 bonds (distance) P-C4' energy: -65.858 flat angles C4'-P-C4' energy: -81.248 flat angles P-C4'-P energy: -65.277 tors. eta vs tors. theta energy: -109.359 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: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1303.388684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.388684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.031108 (E_RNA) where: Base-Base interactions energy: -918.834 where: short stacking energy: -376.647 Base-Backbone interact. energy: 1.534 local terms energy: -386.730366 where: bonds (distance) C4'-P energy: -75.768 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -77.911 flat angles P-C4'-P energy: -55.595 tors. eta vs tors. theta energy: -104.622 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1223.618365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.618365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.730225 (E_RNA) where: Base-Base interactions energy: -858.954 where: short stacking energy: -364.161 Base-Backbone interact. energy: -0.162 local terms energy: -367.614349 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -83.563 flat angles P-C4'-P energy: -60.473 tors. eta vs tors. theta energy: -108.811 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1227.536584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.536584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.290051 (E_RNA) where: Base-Base interactions energy: -865.020 where: short stacking energy: -352.808 Base-Backbone interact. energy: -0.955 local terms energy: -363.314718 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -71.224 flat angles P-C4'-P energy: -52.603 tors. eta vs tors. theta energy: -113.470 Dist. restrs. and SS energy: 1.753 (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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1160.678294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.678294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.640365 (E_RNA) where: Base-Base interactions energy: -827.804 where: short stacking energy: -351.465 Base-Backbone interact. energy: -1.646 local terms energy: -332.190932 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -76.785 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -98.935 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1065.422103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.422103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.811131 (E_RNA) where: Base-Base interactions energy: -765.879 where: short stacking energy: -312.398 Base-Backbone interact. energy: -0.505 local terms energy: -299.426959 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -68.052 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -79.078 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1005.049089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.049089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.536538 (E_RNA) where: Base-Base interactions energy: -701.204 where: short stacking energy: -296.456 Base-Backbone interact. energy: -0.440 local terms energy: -304.892551 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -82.528 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1443.599399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.599399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.955959 (E_RNA) where: Base-Base interactions energy: -1007.573 where: short stacking energy: -420.574 Base-Backbone interact. energy: -1.113 local terms energy: -435.269733 where: bonds (distance) C4'-P energy: -72.058 bonds (distance) P-C4' energy: -84.523 flat angles C4'-P-C4' energy: -88.215 flat angles P-C4'-P energy: -64.376 tors. eta vs tors. theta energy: -126.097 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1388.427994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.427994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.118342 (E_RNA) where: Base-Base interactions energy: -996.780 where: short stacking energy: -420.425 Base-Backbone interact. energy: -2.661 local terms energy: -389.676428 where: bonds (distance) C4'-P energy: -62.243 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -82.859 flat angles P-C4'-P energy: -60.419 tors. eta vs tors. theta energy: -122.449 Dist. restrs. and SS energy: 0.690 (S_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: 262 Temperature: 1.000000 Total energy: -1403.448340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.448340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.223421 (E_RNA) where: Base-Base interactions energy: -994.792 where: short stacking energy: -419.235 Base-Backbone interact. energy: -1.338 local terms energy: -408.093144 where: bonds (distance) C4'-P energy: -75.034 bonds (distance) P-C4' energy: -70.424 flat angles C4'-P-C4' energy: -87.062 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -118.385 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1322.287204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.287204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.879257 (E_RNA) where: Base-Base interactions energy: -932.594 where: short stacking energy: -396.832 Base-Backbone interact. energy: -1.189 local terms energy: -389.096788 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -77.204 flat angles C4'-P-C4' energy: -79.118 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -115.856 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1353.686370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.686370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.503518 (E_RNA) where: Base-Base interactions energy: -970.414 where: short stacking energy: -399.856 Base-Backbone interact. energy: -0.479 local terms energy: -383.610682 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -84.884 flat angles P-C4'-P energy: -57.729 tors. eta vs tors. theta energy: -118.076 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1268.366716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.366716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.075476 (E_RNA) where: Base-Base interactions energy: -885.711 where: short stacking energy: -384.196 Base-Backbone interact. energy: -2.121 local terms energy: -382.242960 where: bonds (distance) C4'-P energy: -72.881 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -83.000 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -109.652 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1223.973020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.973020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.451155 (E_RNA) where: Base-Base interactions energy: -877.866 where: short stacking energy: -384.840 Base-Backbone interact. energy: -1.321 local terms energy: -349.264158 where: bonds (distance) C4'-P energy: -63.613 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -77.086 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -103.015 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1174.567944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.567944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.103660 (E_RNA) where: Base-Base interactions energy: -816.278 where: short stacking energy: -330.026 Base-Backbone interact. energy: -0.221 local terms energy: -359.604511 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -88.498 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -101.935 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1071.957075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.957075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.092325 (E_RNA) where: Base-Base interactions energy: -754.439 where: short stacking energy: -299.026 Base-Backbone interact. energy: -1.344 local terms energy: -317.308872 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -88.442 Dist. restrs. and SS energy: 1.135 (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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -996.538380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.538380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.321460 (E_RNA) where: Base-Base interactions energy: -705.165 where: short stacking energy: -282.353 Base-Backbone interact. energy: -2.101 local terms energy: -291.055871 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1442.554089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.554089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.796322 (E_RNA) where: Base-Base interactions energy: -1000.650 where: short stacking energy: -434.750 Base-Backbone interact. energy: -1.496 local terms energy: -440.649854 where: bonds (distance) C4'-P energy: -83.021 bonds (distance) P-C4' energy: -79.568 flat angles C4'-P-C4' energy: -83.304 flat angles P-C4'-P energy: -63.602 tors. eta vs tors. theta energy: -131.155 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: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1450.397120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.397120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.845488 (E_RNA) where: Base-Base interactions energy: -1031.953 where: short stacking energy: -440.668 Base-Backbone interact. energy: -0.798 local terms energy: -418.094643 where: bonds (distance) C4'-P energy: -75.171 bonds (distance) P-C4' energy: -75.618 flat angles C4'-P-C4' energy: -83.944 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -124.672 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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1372.005673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.005673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.106560 (E_RNA) where: Base-Base interactions energy: -975.625 where: short stacking energy: -419.126 Base-Backbone interact. energy: -1.378 local terms energy: -396.103603 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -82.091 flat angles P-C4'-P energy: -57.824 tors. eta vs tors. theta energy: -126.269 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: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1360.923437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.923437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.090362 (E_RNA) where: Base-Base interactions energy: -976.578 where: short stacking energy: -377.857 Base-Backbone interact. energy: -2.962 local terms energy: -382.550866 where: bonds (distance) C4'-P energy: -69.046 bonds (distance) P-C4' energy: -68.279 flat angles C4'-P-C4' energy: -85.447 flat angles P-C4'-P energy: -51.556 tors. eta vs tors. theta energy: -108.222 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: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1298.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.587771 (E_RNA) where: Base-Base interactions energy: -914.052 where: short stacking energy: -386.322 Base-Backbone interact. energy: -0.493 local terms energy: -385.042358 where: bonds (distance) C4'-P energy: -70.234 bonds (distance) P-C4' energy: -78.684 flat angles C4'-P-C4' energy: -77.718 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -105.835 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1202.613265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.613265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.088663 (E_RNA) where: Base-Base interactions energy: -860.909 where: short stacking energy: -353.138 Base-Backbone interact. energy: -1.270 local terms energy: -340.909679 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -73.725 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -102.031 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1247.999200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.999200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.468493 (E_RNA) where: Base-Base interactions energy: -891.503 where: short stacking energy: -359.413 Base-Backbone interact. energy: -0.965 local terms energy: -356.000855 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -73.687 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -105.273 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1129.267194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.267194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.265739 (E_RNA) where: Base-Base interactions energy: -788.595 where: short stacking energy: -338.733 Base-Backbone interact. energy: -0.519 local terms energy: -342.151805 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -77.552 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -95.845 Dist. restrs. and SS energy: 1.999 (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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1034.497911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.497911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.224334 (E_RNA) where: Base-Base interactions energy: -732.151 where: short stacking energy: -295.294 Base-Backbone interact. energy: -0.268 local terms energy: -302.806021 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -67.815 flat angles C4'-P-C4' energy: -77.578 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -75.933 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -965.033623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.033623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.540815 (E_RNA) where: Base-Base interactions energy: -703.090 where: short stacking energy: -280.040 Base-Backbone interact. energy: 5.434 local terms energy: -271.885186 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -62.729 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1448.872524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.872524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.209274 (E_RNA) where: Base-Base interactions energy: -1013.903 where: short stacking energy: -433.443 Base-Backbone interact. energy: -0.349 local terms energy: -434.957096 where: bonds (distance) C4'-P energy: -75.604 bonds (distance) P-C4' energy: -80.028 flat angles C4'-P-C4' energy: -91.719 flat angles P-C4'-P energy: -61.784 tors. eta vs tors. theta energy: -125.822 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1422.944717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.944717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.160695 (E_RNA) where: Base-Base interactions energy: -998.006 where: short stacking energy: -439.372 Base-Backbone interact. energy: 1.070 local terms energy: -426.224870 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -92.524 flat angles P-C4'-P energy: -63.040 tors. eta vs tors. theta energy: -131.334 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: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1372.631443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.631443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.728049 (E_RNA) where: Base-Base interactions energy: -954.432 where: short stacking energy: -406.316 Base-Backbone interact. energy: -2.437 local terms energy: -416.858925 where: bonds (distance) C4'-P energy: -62.749 bonds (distance) P-C4' energy: -84.630 flat angles C4'-P-C4' energy: -86.903 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -124.884 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1354.500499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.500499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.114005 (E_RNA) where: Base-Base interactions energy: -962.261 where: short stacking energy: -394.981 Base-Backbone interact. energy: 0.724 local terms energy: -393.576889 where: bonds (distance) C4'-P energy: -70.688 bonds (distance) P-C4' energy: -73.707 flat angles C4'-P-C4' energy: -80.837 flat angles P-C4'-P energy: -53.470 tors. eta vs tors. theta energy: -114.876 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1284.833518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.833518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.694437 (E_RNA) where: Base-Base interactions energy: -906.167 where: short stacking energy: -389.327 Base-Backbone interact. energy: -1.006 local terms energy: -378.521654 where: bonds (distance) C4'-P energy: -77.923 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -82.552 flat angles P-C4'-P energy: -52.147 tors. eta vs tors. theta energy: -104.745 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1205.914306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.914306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.340316 (E_RNA) where: Base-Base interactions energy: -851.529 where: short stacking energy: -355.928 Base-Backbone interact. energy: -0.471 local terms energy: -354.340694 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -80.050 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -102.017 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: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1201.947955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.947955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.100782 (E_RNA) where: Base-Base interactions energy: -840.628 where: short stacking energy: -353.116 Base-Backbone interact. energy: 3.037 local terms energy: -365.510009 where: bonds (distance) C4'-P energy: -66.108 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -103.817 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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1157.501389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.501389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.141801 (E_RNA) where: Base-Base interactions energy: -830.236 where: short stacking energy: -347.791 Base-Backbone interact. energy: -1.756 local terms energy: -327.149386 where: bonds (distance) C4'-P energy: -65.896 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -95.134 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1035.095470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.095470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.253100 (E_RNA) where: Base-Base interactions energy: -753.147 where: short stacking energy: -308.764 Base-Backbone interact. energy: -2.563 local terms energy: -280.542837 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -75.247 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -996.813569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.813569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.577650 (E_RNA) where: Base-Base interactions energy: -699.817 where: short stacking energy: -296.018 Base-Backbone interact. energy: -0.798 local terms energy: -302.962603 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1446.756675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.756675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.448381 (E_RNA) where: Base-Base interactions energy: -1020.570 where: short stacking energy: -438.272 Base-Backbone interact. energy: -1.550 local terms energy: -425.328494 where: bonds (distance) C4'-P energy: -73.797 bonds (distance) P-C4' energy: -79.509 flat angles C4'-P-C4' energy: -88.743 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -126.861 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: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1425.705857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.705857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.225428 (E_RNA) where: Base-Base interactions energy: -989.481 where: short stacking energy: -439.004 Base-Backbone interact. energy: -1.091 local terms energy: -435.653784 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -90.863 flat angles P-C4'-P energy: -64.118 tors. eta vs tors. theta energy: -134.739 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: 265 Temperature: 1.000000 Total energy: -1389.716432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.716432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.762805 (E_RNA) where: Base-Base interactions energy: -962.990 where: short stacking energy: -411.868 Base-Backbone interact. energy: -1.006 local terms energy: -426.766991 where: bonds (distance) C4'-P energy: -77.958 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -88.948 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -124.972 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1327.094887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.094887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.128726 (E_RNA) where: Base-Base interactions energy: -943.978 where: short stacking energy: -406.323 Base-Backbone interact. energy: 2.744 local terms energy: -386.894693 where: bonds (distance) C4'-P energy: -62.432 bonds (distance) P-C4' energy: -77.067 flat angles C4'-P-C4' energy: -86.635 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -107.067 Dist. restrs. and SS energy: 1.034 (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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1298.237740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.237740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.817666 (E_RNA) where: Base-Base interactions energy: -915.161 where: short stacking energy: -379.991 Base-Backbone interact. energy: -2.556 local terms energy: -381.100643 where: bonds (distance) C4'-P energy: -73.131 bonds (distance) P-C4' energy: -74.375 flat angles C4'-P-C4' energy: -78.489 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -109.159 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: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1238.912907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.912907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.533672 (E_RNA) where: Base-Base interactions energy: -896.979 where: short stacking energy: -378.641 Base-Backbone interact. energy: -2.556 local terms energy: -339.998699 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -76.514 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -105.893 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: 265 Temperature: 1.200000 Total energy: -1227.067447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.067447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.169807 (E_RNA) where: Base-Base interactions energy: -867.154 where: short stacking energy: -369.705 Base-Backbone interact. energy: -0.392 local terms energy: -361.624078 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -80.809 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -108.362 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1178.467419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.467419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.528300 (E_RNA) where: Base-Base interactions energy: -859.699 where: short stacking energy: -365.821 Base-Backbone interact. energy: -1.397 local terms energy: -318.432059 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -65.370 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -105.426 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: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1037.016846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.016846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.102853 (E_RNA) where: Base-Base interactions energy: -756.825 where: short stacking energy: -313.803 Base-Backbone interact. energy: -0.214 local terms energy: -281.064431 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -73.601 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -71.303 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -962.986805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.986805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.072366 (E_RNA) where: Base-Base interactions energy: -665.217 where: short stacking energy: -270.849 Base-Backbone interact. energy: 0.823 local terms energy: -302.678401 where: bonds (distance) C4'-P energy: -73.409 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -67.990 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1443.713262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.713262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.148091 (E_RNA) where: Base-Base interactions energy: -1004.864 where: short stacking energy: -446.758 Base-Backbone interact. energy: -0.670 local terms energy: -438.613496 where: bonds (distance) C4'-P energy: -77.677 bonds (distance) P-C4' energy: -78.737 flat angles C4'-P-C4' energy: -91.649 flat angles P-C4'-P energy: -59.968 tors. eta vs tors. theta energy: -130.582 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1426.623986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.623986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.352937 (E_RNA) where: Base-Base interactions energy: -993.780 where: short stacking energy: -441.869 Base-Backbone interact. energy: -0.848 local terms energy: -432.724523 where: bonds (distance) C4'-P energy: -76.567 bonds (distance) P-C4' energy: -76.581 flat angles C4'-P-C4' energy: -92.108 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -128.333 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: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1381.178622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.178622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.178001 (E_RNA) where: Base-Base interactions energy: -983.723 where: short stacking energy: -432.701 Base-Backbone interact. energy: -1.467 local terms energy: -396.988256 where: bonds (distance) C4'-P energy: -67.945 bonds (distance) P-C4' energy: -68.692 flat angles C4'-P-C4' energy: -88.865 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -118.090 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1337.946725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.946725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.088498 (E_RNA) where: Base-Base interactions energy: -950.655 where: short stacking energy: -409.946 Base-Backbone interact. energy: -0.935 local terms energy: -387.498464 where: bonds (distance) C4'-P energy: -67.498 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -84.306 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -113.724 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: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1297.803983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.803983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.637972 (E_RNA) where: Base-Base interactions energy: -905.725 where: short stacking energy: -368.590 Base-Backbone interact. energy: -1.996 local terms energy: -390.917240 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -81.222 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -108.568 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: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1237.914671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.914671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.354153 (E_RNA) where: Base-Base interactions energy: -882.971 where: short stacking energy: -366.446 Base-Backbone interact. energy: -0.658 local terms energy: -354.725324 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -52.295 tors. eta vs tors. theta energy: -102.118 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1240.548548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.548548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.701269 (E_RNA) where: Base-Base interactions energy: -886.723 where: short stacking energy: -370.436 Base-Backbone interact. energy: -1.161 local terms energy: -353.817052 where: bonds (distance) C4'-P energy: -63.500 bonds (distance) P-C4' energy: -65.865 flat angles C4'-P-C4' energy: -72.905 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -106.575 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1173.654200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.654200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.238867 (E_RNA) where: Base-Base interactions energy: -840.913 where: short stacking energy: -338.809 Base-Backbone interact. energy: -2.300 local terms energy: -331.026466 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -76.931 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -95.868 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1026.692485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.692485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.833605 (E_RNA) where: Base-Base interactions energy: -718.303 where: short stacking energy: -287.690 Base-Backbone interact. energy: -2.931 local terms energy: -306.600216 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -74.226 flat angles P-C4'-P energy: -52.480 tors. eta vs tors. theta energy: -71.030 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -976.498300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.498300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.336624 (E_RNA) where: Base-Base interactions energy: -680.041 where: short stacking energy: -276.009 Base-Backbone interact. energy: -1.869 local terms energy: -299.426626 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -73.831 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: 4.838 (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: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1451.207467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.207467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.720827 (E_RNA) where: Base-Base interactions energy: -1008.378 where: short stacking energy: -444.188 Base-Backbone interact. energy: -0.104 local terms energy: -443.238680 where: bonds (distance) C4'-P energy: -81.461 bonds (distance) P-C4' energy: -78.065 flat angles C4'-P-C4' energy: -93.814 flat angles P-C4'-P energy: -62.163 tors. eta vs tors. theta energy: -127.735 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: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1413.782098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.782098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.075543 (E_RNA) where: Base-Base interactions energy: -1007.759 where: short stacking energy: -430.233 Base-Backbone interact. energy: -1.336 local terms energy: -404.981021 where: bonds (distance) C4'-P energy: -65.824 bonds (distance) P-C4' energy: -81.260 flat angles C4'-P-C4' energy: -81.925 flat angles P-C4'-P energy: -53.549 tors. eta vs tors. theta energy: -122.422 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1358.347856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.347856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.853928 (E_RNA) where: Base-Base interactions energy: -957.583 where: short stacking energy: -408.257 Base-Backbone interact. energy: 2.391 local terms energy: -403.661739 where: bonds (distance) C4'-P energy: -83.335 bonds (distance) P-C4' energy: -71.448 flat angles C4'-P-C4' energy: -84.037 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -117.852 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: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1342.409052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.409052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.864062 (E_RNA) where: Base-Base interactions energy: -937.205 where: short stacking energy: -390.237 Base-Backbone interact. energy: 1.104 local terms energy: -406.763070 where: bonds (distance) C4'-P energy: -75.748 bonds (distance) P-C4' energy: -80.852 flat angles C4'-P-C4' energy: -82.364 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -118.004 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1327.116854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.116854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.120636 (E_RNA) where: Base-Base interactions energy: -928.470 where: short stacking energy: -389.744 Base-Backbone interact. energy: -3.228 local terms energy: -396.422864 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -74.264 flat angles C4'-P-C4' energy: -83.594 flat angles P-C4'-P energy: -61.136 tors. eta vs tors. theta energy: -115.302 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1225.199575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.199575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.899831 (E_RNA) where: Base-Base interactions energy: -868.160 where: short stacking energy: -370.319 Base-Backbone interact. energy: 1.295 local terms energy: -359.035332 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -76.105 flat angles P-C4'-P energy: -51.041 tors. eta vs tors. theta energy: -102.510 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1226.908392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.908392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.704395 (E_RNA) where: Base-Base interactions energy: -868.691 where: short stacking energy: -360.906 Base-Backbone interact. energy: -2.492 local terms energy: -356.521049 where: bonds (distance) C4'-P energy: -62.713 bonds (distance) P-C4' energy: -77.188 flat angles C4'-P-C4' energy: -77.454 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -100.986 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1126.176715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.176715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.042389 (E_RNA) where: Base-Base interactions energy: -801.336 where: short stacking energy: -307.563 Base-Backbone interact. energy: -0.293 local terms energy: -325.412621 where: bonds (distance) C4'-P energy: -71.857 bonds (distance) P-C4' energy: -62.545 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -87.077 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1012.161043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.161043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.979267 (E_RNA) where: Base-Base interactions energy: -700.743 where: short stacking energy: -278.860 Base-Backbone interact. energy: -2.425 local terms energy: -309.811665 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -64.769 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -69.840 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -938.388869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.388869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.500586 (E_RNA) where: Base-Base interactions energy: -661.152 where: short stacking energy: -281.286 Base-Backbone interact. energy: 1.309 local terms energy: -285.657977 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -69.670 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -78.819 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1454.411742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.411742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.109627 (E_RNA) where: Base-Base interactions energy: -1025.892 where: short stacking energy: -449.604 Base-Backbone interact. energy: -0.180 local terms energy: -429.037279 where: bonds (distance) C4'-P energy: -69.282 bonds (distance) P-C4' energy: -82.423 flat angles C4'-P-C4' energy: -90.128 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -133.055 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1420.184070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.184070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.695049 (E_RNA) where: Base-Base interactions energy: -988.707 where: short stacking energy: -443.452 Base-Backbone interact. energy: -2.992 local terms energy: -428.996183 where: bonds (distance) C4'-P energy: -71.714 bonds (distance) P-C4' energy: -68.238 flat angles C4'-P-C4' energy: -94.213 flat angles P-C4'-P energy: -68.122 tors. eta vs tors. theta energy: -126.709 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1375.671385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.671385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.938997 (E_RNA) where: Base-Base interactions energy: -972.739 where: short stacking energy: -429.245 Base-Backbone interact. energy: 2.270 local terms energy: -405.469940 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -77.069 flat angles C4'-P-C4' energy: -83.485 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -120.413 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: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1341.839709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.839709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.509043 (E_RNA) where: Base-Base interactions energy: -957.620 where: short stacking energy: -401.994 Base-Backbone interact. energy: -2.454 local terms energy: -382.435168 where: bonds (distance) C4'-P energy: -72.116 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -78.844 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -111.304 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: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1286.676625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.676625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.267037 (E_RNA) where: Base-Base interactions energy: -909.518 where: short stacking energy: -387.021 Base-Backbone interact. energy: 0.460 local terms energy: -378.209762 where: bonds (distance) C4'-P energy: -70.958 bonds (distance) P-C4' energy: -73.730 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -108.433 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1258.652530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.652530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.143605 (E_RNA) where: Base-Base interactions energy: -884.018 where: short stacking energy: -362.990 Base-Backbone interact. energy: -2.371 local terms energy: -373.754628 where: bonds (distance) C4'-P energy: -76.327 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -80.693 flat angles P-C4'-P energy: -54.651 tors. eta vs tors. theta energy: -104.685 Dist. restrs. and SS energy: 1.491 (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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1242.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.703519 (E_RNA) where: Base-Base interactions energy: -869.771 where: short stacking energy: -365.433 Base-Backbone interact. energy: -1.669 local terms energy: -372.263379 where: bonds (distance) C4'-P energy: -72.088 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -109.318 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: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1180.133879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.133879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.149930 (E_RNA) where: Base-Base interactions energy: -821.057 where: short stacking energy: -332.568 Base-Backbone interact. energy: -3.069 local terms energy: -357.024392 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -86.324 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -98.823 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1007.587920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.587920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.304881 (E_RNA) where: Base-Base interactions energy: -702.511 where: short stacking energy: -311.359 Base-Backbone interact. energy: -0.313 local terms energy: -305.480159 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -74.067 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1004.141615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.141615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.119644 (E_RNA) where: Base-Base interactions energy: -710.431 where: short stacking energy: -281.773 Base-Backbone interact. energy: 6.360 local terms energy: -303.048206 where: bonds (distance) C4'-P energy: -66.430 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -73.440 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1452.625506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.625506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.848498 (E_RNA) where: Base-Base interactions energy: -1016.495 where: short stacking energy: -451.621 Base-Backbone interact. energy: -0.765 local terms energy: -435.587841 where: bonds (distance) C4'-P energy: -63.779 bonds (distance) P-C4' energy: -81.727 flat angles C4'-P-C4' energy: -91.365 flat angles P-C4'-P energy: -62.584 tors. eta vs tors. theta energy: -136.133 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1392.593226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.593226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.848592 (E_RNA) where: Base-Base interactions energy: -981.205 where: short stacking energy: -436.287 Base-Backbone interact. energy: -0.120 local terms energy: -411.523737 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -80.571 flat angles C4'-P-C4' energy: -81.253 flat angles P-C4'-P energy: -61.005 tors. eta vs tors. theta energy: -129.866 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1403.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.297467 (E_RNA) where: Base-Base interactions energy: -985.509 where: short stacking energy: -405.727 Base-Backbone interact. energy: -3.217 local terms energy: -415.571421 where: bonds (distance) C4'-P energy: -70.631 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -86.551 flat angles P-C4'-P energy: -70.498 tors. eta vs tors. theta energy: -122.473 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: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1333.678427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.678427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.493860 (E_RNA) where: Base-Base interactions energy: -945.513 where: short stacking energy: -392.396 Base-Backbone interact. energy: -2.259 local terms energy: -386.722182 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -80.997 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -57.229 tors. eta vs tors. theta energy: -113.955 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1267.313157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.313157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.182588 (E_RNA) where: Base-Base interactions energy: -898.272 where: short stacking energy: -380.008 Base-Backbone interact. energy: -1.432 local terms energy: -368.479081 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -81.974 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -107.300 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1244.547639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.547639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.139500 (E_RNA) where: Base-Base interactions energy: -864.195 where: short stacking energy: -368.016 Base-Backbone interact. energy: 2.782 local terms energy: -383.727015 where: bonds (distance) C4'-P energy: -62.768 bonds (distance) P-C4' energy: -78.905 flat angles C4'-P-C4' energy: -82.579 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -100.657 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1192.030206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.030206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.113136 (E_RNA) where: Base-Base interactions energy: -868.131 where: short stacking energy: -368.566 Base-Backbone interact. energy: -0.815 local terms energy: -324.166820 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -100.169 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1183.345403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.345403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.338613 (E_RNA) where: Base-Base interactions energy: -827.826 where: short stacking energy: -334.399 Base-Backbone interact. energy: -2.356 local terms energy: -354.156843 where: bonds (distance) C4'-P energy: -63.122 bonds (distance) P-C4' energy: -74.504 flat angles C4'-P-C4' energy: -75.956 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -98.693 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -974.424367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.424367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.655684 (E_RNA) where: Base-Base interactions energy: -681.005 where: short stacking energy: -278.840 Base-Backbone interact. energy: -0.006 local terms energy: -294.644935 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -64.803 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: 269 Temperature: 1.350000 Total energy: -996.601877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.601877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.169878 (E_RNA) where: Base-Base interactions energy: -728.778 where: short stacking energy: -310.180 Base-Backbone interact. energy: -1.708 local terms energy: -269.684454 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -79.887 Dist. restrs. and SS energy: 3.568 (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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1412.538708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.538708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.995054 (E_RNA) where: Base-Base interactions energy: -994.478 where: short stacking energy: -420.980 Base-Backbone interact. energy: 1.091 local terms energy: -419.608772 where: bonds (distance) C4'-P energy: -69.540 bonds (distance) P-C4' energy: -79.348 flat angles C4'-P-C4' energy: -82.122 flat angles P-C4'-P energy: -66.920 tors. eta vs tors. theta energy: -121.678 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1435.662193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.662193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.982423 (E_RNA) where: Base-Base interactions energy: -983.910 where: short stacking energy: -428.389 Base-Backbone interact. energy: -1.890 local terms energy: -450.181987 where: bonds (distance) C4'-P energy: -81.179 bonds (distance) P-C4' energy: -82.097 flat angles C4'-P-C4' energy: -94.864 flat angles P-C4'-P energy: -57.716 tors. eta vs tors. theta energy: -134.325 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1399.377048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.377048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.915273 (E_RNA) where: Base-Base interactions energy: -987.183 where: short stacking energy: -402.663 Base-Backbone interact. energy: -2.035 local terms energy: -410.697248 where: bonds (distance) C4'-P energy: -81.576 bonds (distance) P-C4' energy: -75.507 flat angles C4'-P-C4' energy: -87.757 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -110.358 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1350.226835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.226835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.874353 (E_RNA) where: Base-Base interactions energy: -963.104 where: short stacking energy: -406.422 Base-Backbone interact. energy: 1.318 local terms energy: -389.088400 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -75.021 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -59.748 tors. eta vs tors. theta energy: -115.901 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1278.592689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.592689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.296164 (E_RNA) where: Base-Base interactions energy: -889.841 where: short stacking energy: -380.168 Base-Backbone interact. energy: 1.179 local terms energy: -391.634080 where: bonds (distance) C4'-P energy: -79.703 bonds (distance) P-C4' energy: -71.679 flat angles C4'-P-C4' energy: -82.177 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -112.882 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1261.518433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.518433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.153766 (E_RNA) where: Base-Base interactions energy: -889.457 where: short stacking energy: -360.669 Base-Backbone interact. energy: -1.702 local terms energy: -370.994114 where: bonds (distance) C4'-P energy: -66.795 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -71.271 flat angles P-C4'-P energy: -57.294 tors. eta vs tors. theta energy: -109.456 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: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1220.675336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.675336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.419104 (E_RNA) where: Base-Base interactions energy: -880.154 where: short stacking energy: -374.443 Base-Backbone interact. energy: 1.977 local terms energy: -343.241949 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -54.396 tors. eta vs tors. theta energy: -108.167 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1157.582661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.582661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.800997 (E_RNA) where: Base-Base interactions energy: -816.467 where: short stacking energy: -341.459 Base-Backbone interact. energy: -0.423 local terms energy: -341.910671 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -64.518 flat angles C4'-P-C4' energy: -80.334 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -92.866 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: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1041.081413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.081413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.041161 (E_RNA) where: Base-Base interactions energy: -748.048 where: short stacking energy: -310.485 Base-Backbone interact. energy: 2.596 local terms energy: -299.589348 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -79.032 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -86.968 Dist. restrs. and SS energy: 3.960 (S_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: 270 Temperature: 1.350000 Total energy: -1013.097800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.097800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.573297 (E_RNA) where: Base-Base interactions energy: -702.928 where: short stacking energy: -292.924 Base-Backbone interact. energy: 2.413 local terms energy: -315.058357 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -73.882 flat angles C4'-P-C4' energy: -64.093 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -79.169 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1445.001277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.001277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.504724 (E_RNA) where: Base-Base interactions energy: -1015.226 where: short stacking energy: -434.816 Base-Backbone interact. energy: -1.649 local terms energy: -428.629188 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -79.279 flat angles C4'-P-C4' energy: -86.930 flat angles P-C4'-P energy: -62.820 tors. eta vs tors. theta energy: -132.256 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1422.018325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.018325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.117059 (E_RNA) where: Base-Base interactions energy: -1010.973 where: short stacking energy: -401.811 Base-Backbone interact. energy: -1.593 local terms energy: -409.550783 where: bonds (distance) C4'-P energy: -67.250 bonds (distance) P-C4' energy: -75.025 flat angles C4'-P-C4' energy: -88.345 flat angles P-C4'-P energy: -63.223 tors. eta vs tors. theta energy: -115.709 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1414.085936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.085936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.707106 (E_RNA) where: Base-Base interactions energy: -1011.440 where: short stacking energy: -446.230 Base-Backbone interact. energy: -1.045 local terms energy: -402.221955 where: bonds (distance) C4'-P energy: -64.045 bonds (distance) P-C4' energy: -71.665 flat angles C4'-P-C4' energy: -84.606 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -130.534 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1370.087324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.087324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.619070 (E_RNA) where: Base-Base interactions energy: -974.310 where: short stacking energy: -416.964 Base-Backbone interact. energy: -1.987 local terms energy: -394.321474 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -73.991 flat angles C4'-P-C4' energy: -74.877 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -119.335 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: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1287.823242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.823242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.628967 (E_RNA) where: Base-Base interactions energy: -892.902 where: short stacking energy: -372.975 Base-Backbone interact. energy: -0.651 local terms energy: -395.075278 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -83.712 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -111.155 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1276.344348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.344348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.918352 (E_RNA) where: Base-Base interactions energy: -899.978 where: short stacking energy: -376.996 Base-Backbone interact. energy: -1.643 local terms energy: -375.296811 where: bonds (distance) C4'-P energy: -73.125 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -80.564 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -110.550 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1233.294509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.294509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.962802 (E_RNA) where: Base-Base interactions energy: -889.959 where: short stacking energy: -375.853 Base-Backbone interact. energy: -1.711 local terms energy: -342.293000 where: bonds (distance) C4'-P energy: -65.942 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -102.215 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: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1096.220201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.220201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.805767 (E_RNA) where: Base-Base interactions energy: -760.186 where: short stacking energy: -319.799 Base-Backbone interact. energy: -0.683 local terms energy: -335.936885 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -72.001 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -84.755 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: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1085.007729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.007729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.686644 (E_RNA) where: Base-Base interactions energy: -781.749 where: short stacking energy: -318.673 Base-Backbone interact. energy: -1.417 local terms energy: -307.520883 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -90.002 Dist. restrs. and SS energy: 5.679 (S_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: 271 Temperature: 1.350000 Total energy: -982.695975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.695975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.003436 (E_RNA) where: Base-Base interactions energy: -679.804 where: short stacking energy: -280.369 Base-Backbone interact. energy: -2.951 local terms energy: -302.247785 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -73.163 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -71.887 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1451.612053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.612053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.108085 (E_RNA) where: Base-Base interactions energy: -1024.546 where: short stacking energy: -432.315 Base-Backbone interact. energy: 0.177 local terms energy: -427.739043 where: bonds (distance) C4'-P energy: -74.039 bonds (distance) P-C4' energy: -77.728 flat angles C4'-P-C4' energy: -89.603 flat angles P-C4'-P energy: -64.239 tors. eta vs tors. theta energy: -122.131 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1422.592245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.592245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.521885 (E_RNA) where: Base-Base interactions energy: -989.839 where: short stacking energy: -430.955 Base-Backbone interact. energy: -1.480 local terms energy: -432.202332 where: bonds (distance) C4'-P energy: -75.713 bonds (distance) P-C4' energy: -73.638 flat angles C4'-P-C4' energy: -90.893 flat angles P-C4'-P energy: -59.955 tors. eta vs tors. theta energy: -132.004 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: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1402.117549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.117549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.760478 (E_RNA) where: Base-Base interactions energy: -988.248 where: short stacking energy: -434.233 Base-Backbone interact. energy: -3.345 local terms energy: -411.167756 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -75.417 flat angles C4'-P-C4' energy: -86.224 flat angles P-C4'-P energy: -45.373 tors. eta vs tors. theta energy: -135.074 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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1347.349982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.349982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.640397 (E_RNA) where: Base-Base interactions energy: -952.222 where: short stacking energy: -390.257 Base-Backbone interact. energy: -2.967 local terms energy: -392.451179 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -56.367 tors. eta vs tors. theta energy: -112.193 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: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1268.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.977790 (E_RNA) where: Base-Base interactions energy: -909.540 where: short stacking energy: -375.911 Base-Backbone interact. energy: -0.159 local terms energy: -359.279761 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -79.981 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -105.499 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1248.925727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.925727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.928131 (E_RNA) where: Base-Base interactions energy: -862.943 where: short stacking energy: -356.748 Base-Backbone interact. energy: 1.569 local terms energy: -388.553973 where: bonds (distance) C4'-P energy: -73.371 bonds (distance) P-C4' energy: -73.683 flat angles C4'-P-C4' energy: -83.457 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -109.518 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1233.705955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.705955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.467733 (E_RNA) where: Base-Base interactions energy: -882.366 where: short stacking energy: -370.215 Base-Backbone interact. energy: -2.088 local terms energy: -350.013425 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -78.208 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -108.510 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1121.787370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.787370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.542095 (E_RNA) where: Base-Base interactions energy: -798.921 where: short stacking energy: -326.183 Base-Backbone interact. energy: -0.985 local terms energy: -322.635995 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -67.097 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -76.350 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1077.422837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.422837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.813881 (E_RNA) where: Base-Base interactions energy: -742.169 where: short stacking energy: -299.932 Base-Backbone interact. energy: 0.098 local terms energy: -340.742888 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -80.505 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -95.207 Dist. restrs. and SS energy: 5.391 (S_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: 272 Temperature: 1.350000 Total energy: -972.349181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.349181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.456113 (E_RNA) where: Base-Base interactions energy: -671.048 where: short stacking energy: -284.855 Base-Backbone interact. energy: -0.347 local terms energy: -303.060640 where: bonds (distance) C4'-P energy: -78.275 bonds (distance) P-C4' energy: -62.974 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 2.107 (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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1452.527878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.527878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.753386 (E_RNA) where: Base-Base interactions energy: -1019.321 where: short stacking energy: -430.666 Base-Backbone interact. energy: 0.059 local terms energy: -433.491222 where: bonds (distance) C4'-P energy: -76.161 bonds (distance) P-C4' energy: -79.789 flat angles C4'-P-C4' energy: -92.062 flat angles P-C4'-P energy: -64.701 tors. eta vs tors. theta energy: -120.778 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1401.831286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.831286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.169751 (E_RNA) where: Base-Base interactions energy: -992.752 where: short stacking energy: -408.998 Base-Backbone interact. energy: -1.440 local terms energy: -407.978118 where: bonds (distance) C4'-P energy: -76.004 bonds (distance) P-C4' energy: -75.903 flat angles C4'-P-C4' energy: -81.281 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -120.722 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1403.755161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.755161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.200021 (E_RNA) where: Base-Base interactions energy: -982.122 where: short stacking energy: -439.164 Base-Backbone interact. energy: -1.581 local terms energy: -420.496883 where: bonds (distance) C4'-P energy: -70.649 bonds (distance) P-C4' energy: -78.944 flat angles C4'-P-C4' energy: -86.969 flat angles P-C4'-P energy: -55.162 tors. eta vs tors. theta energy: -128.774 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1324.835415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.835415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.475051 (E_RNA) where: Base-Base interactions energy: -960.982 where: short stacking energy: -403.087 Base-Backbone interact. energy: 2.541 local terms energy: -367.034297 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -81.388 flat angles P-C4'-P energy: -48.495 tors. eta vs tors. theta energy: -106.504 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1299.806865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.806865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.503569 (E_RNA) where: Base-Base interactions energy: -897.188 where: short stacking energy: -369.413 Base-Backbone interact. energy: -0.860 local terms energy: -402.455563 where: bonds (distance) C4'-P energy: -73.886 bonds (distance) P-C4' energy: -84.380 flat angles C4'-P-C4' energy: -87.113 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -109.717 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1274.081672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.081672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.450633 (E_RNA) where: Base-Base interactions energy: -930.484 where: short stacking energy: -382.019 Base-Backbone interact. energy: 1.141 local terms energy: -346.107807 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -115.550 Dist. restrs. and SS energy: 1.369 (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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1182.217981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.217981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.926891 (E_RNA) where: Base-Base interactions energy: -851.558 where: short stacking energy: -356.475 Base-Backbone interact. energy: -1.531 local terms energy: -329.837279 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -99.240 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1137.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.382354 (E_RNA) where: Base-Base interactions energy: -812.777 where: short stacking energy: -339.264 Base-Backbone interact. energy: -0.946 local terms energy: -324.659565 where: bonds (distance) C4'-P energy: -54.846 bonds (distance) P-C4' energy: -69.279 flat angles C4'-P-C4' energy: -69.431 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -88.277 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1085.198657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.198657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.669951 (E_RNA) where: Base-Base interactions energy: -773.793 where: short stacking energy: -329.012 Base-Backbone interact. energy: 0.949 local terms energy: -320.825920 where: bonds (distance) C4'-P energy: -68.014 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -71.856 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -98.721 Dist. restrs. and SS energy: 8.471 (S_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: 273 Temperature: 1.350000 Total energy: -1002.544879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.544879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.959480 (E_RNA) where: Base-Base interactions energy: -686.793 where: short stacking energy: -283.132 Base-Backbone interact. energy: -2.424 local terms energy: -315.742887 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -79.461 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1430.911575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.911575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.810894 (E_RNA) where: Base-Base interactions energy: -1016.343 where: short stacking energy: -416.136 Base-Backbone interact. energy: -0.529 local terms energy: -414.939487 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -78.208 flat angles C4'-P-C4' energy: -87.999 flat angles P-C4'-P energy: -63.299 tors. eta vs tors. theta energy: -115.785 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: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1422.197535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.197535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.612708 (E_RNA) where: Base-Base interactions energy: -995.589 where: short stacking energy: -441.472 Base-Backbone interact. energy: -1.139 local terms energy: -425.885488 where: bonds (distance) C4'-P energy: -74.735 bonds (distance) P-C4' energy: -77.191 flat angles C4'-P-C4' energy: -83.229 flat angles P-C4'-P energy: -63.146 tors. eta vs tors. theta energy: -127.585 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1395.981555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.981555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.643324 (E_RNA) where: Base-Base interactions energy: -988.431 where: short stacking energy: -433.410 Base-Backbone interact. energy: -0.607 local terms energy: -407.605179 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -69.232 flat angles C4'-P-C4' energy: -89.362 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -127.563 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: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1353.336372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.336372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.752550 (E_RNA) where: Base-Base interactions energy: -958.874 where: short stacking energy: -414.427 Base-Backbone interact. energy: -0.697 local terms energy: -394.181628 where: bonds (distance) C4'-P energy: -71.058 bonds (distance) P-C4' energy: -79.924 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -52.643 tors. eta vs tors. theta energy: -121.755 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: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1303.737550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.737550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.606971 (E_RNA) where: Base-Base interactions energy: -928.884 where: short stacking energy: -389.496 Base-Backbone interact. energy: -1.589 local terms energy: -374.133614 where: bonds (distance) C4'-P energy: -65.854 bonds (distance) P-C4' energy: -64.026 flat angles C4'-P-C4' energy: -78.702 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -116.547 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1274.751853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.751853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.572789 (E_RNA) where: Base-Base interactions energy: -888.833 where: short stacking energy: -368.332 Base-Backbone interact. energy: -1.888 local terms energy: -384.851901 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -72.447 flat angles C4'-P-C4' energy: -81.503 flat angles P-C4'-P energy: -60.076 tors. eta vs tors. theta energy: -107.272 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1211.896234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.896234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.546074 (E_RNA) where: Base-Base interactions energy: -853.756 where: short stacking energy: -356.447 Base-Backbone interact. energy: -1.690 local terms energy: -357.099637 where: bonds (distance) C4'-P energy: -62.977 bonds (distance) P-C4' energy: -71.676 flat angles C4'-P-C4' energy: -76.728 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -99.492 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1135.281463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.281463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.860811 (E_RNA) where: Base-Base interactions energy: -804.829 where: short stacking energy: -322.244 Base-Backbone interact. energy: -1.161 local terms energy: -330.870886 where: bonds (distance) C4'-P energy: -62.030 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -77.441 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -87.593 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1101.023748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.023748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.361451 (E_RNA) where: Base-Base interactions energy: -775.074 where: short stacking energy: -309.514 Base-Backbone interact. energy: -0.973 local terms energy: -330.314768 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -71.452 flat angles P-C4'-P energy: -54.028 tors. eta vs tors. theta energy: -89.239 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -979.952000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.952000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.542498 (E_RNA) where: Base-Base interactions energy: -707.457 where: short stacking energy: -305.503 Base-Backbone interact. energy: -0.149 local terms energy: -273.936303 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -64.637 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1459.122007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.122007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.316752 (E_RNA) where: Base-Base interactions energy: -1014.179 where: short stacking energy: -423.152 Base-Backbone interact. energy: -1.286 local terms energy: -443.852028 where: bonds (distance) C4'-P energy: -83.553 bonds (distance) P-C4' energy: -78.438 flat angles C4'-P-C4' energy: -96.906 flat angles P-C4'-P energy: -64.457 tors. eta vs tors. theta energy: -120.498 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1409.664083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.664083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.142373 (E_RNA) where: Base-Base interactions energy: -992.038 where: short stacking energy: -443.273 Base-Backbone interact. energy: -0.241 local terms energy: -417.863620 where: bonds (distance) C4'-P energy: -70.367 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -89.168 flat angles P-C4'-P energy: -62.385 tors. eta vs tors. theta energy: -124.181 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: 275 Temperature: 1.000000 Total energy: -1423.829017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.829017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.305362 (E_RNA) where: Base-Base interactions energy: -998.469 where: short stacking energy: -435.683 Base-Backbone interact. energy: -2.004 local terms energy: -423.832439 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -80.556 flat angles C4'-P-C4' energy: -82.832 flat angles P-C4'-P energy: -61.251 tors. eta vs tors. theta energy: -135.302 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1335.633254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.633254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.309458 (E_RNA) where: Base-Base interactions energy: -958.609 where: short stacking energy: -420.982 Base-Backbone interact. energy: 0.111 local terms energy: -377.811589 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -69.204 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -125.890 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1278.101803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.101803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.472626 (E_RNA) where: Base-Base interactions energy: -894.735 where: short stacking energy: -380.908 Base-Backbone interact. energy: -0.665 local terms energy: -383.072745 where: bonds (distance) C4'-P energy: -63.870 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -92.243 flat angles P-C4'-P energy: -57.547 tors. eta vs tors. theta energy: -108.325 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1256.299267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.299267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.378758 (E_RNA) where: Base-Base interactions energy: -886.897 where: short stacking energy: -375.743 Base-Backbone interact. energy: -1.833 local terms energy: -368.648990 where: bonds (distance) C4'-P energy: -73.716 bonds (distance) P-C4' energy: -67.516 flat angles C4'-P-C4' energy: -75.855 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -104.587 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1160.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.087619 (E_RNA) where: Base-Base interactions energy: -802.648 where: short stacking energy: -328.274 Base-Backbone interact. energy: -2.861 local terms energy: -355.578293 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -58.127 tors. eta vs tors. theta energy: -96.829 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: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1118.693906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.693906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.554136 (E_RNA) where: Base-Base interactions energy: -788.358 where: short stacking energy: -322.958 Base-Backbone interact. energy: -0.581 local terms energy: -333.614755 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -76.827 flat angles P-C4'-P energy: -52.193 tors. eta vs tors. theta energy: -85.420 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1112.395396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.395396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.286721 (E_RNA) where: Base-Base interactions energy: -796.392 where: short stacking energy: -315.231 Base-Backbone interact. energy: -1.959 local terms energy: -314.935807 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -72.823 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -82.670 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -991.857205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.857205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.599176 (E_RNA) where: Base-Base interactions energy: -704.637 where: short stacking energy: -286.241 Base-Backbone interact. energy: 1.404 local terms energy: -290.365399 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -67.574 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -79.058 Dist. restrs. and SS energy: 1.742 (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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1436.147297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.147297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.254980 (E_RNA) where: Base-Base interactions energy: -1001.858 where: short stacking energy: -435.023 Base-Backbone interact. energy: -2.141 local terms energy: -432.256239 where: bonds (distance) C4'-P energy: -83.759 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -65.166 tors. eta vs tors. theta energy: -129.030 Dist. restrs. and SS energy: 0.108 (S_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: 276 Temperature: 0.950000 Total energy: -1425.934837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.934837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.331449 (E_RNA) where: Base-Base interactions energy: -1019.968 where: short stacking energy: -416.855 Base-Backbone interact. energy: -1.745 local terms energy: -404.617829 where: bonds (distance) C4'-P energy: -68.297 bonds (distance) P-C4' energy: -72.203 flat angles C4'-P-C4' energy: -88.696 flat angles P-C4'-P energy: -56.493 tors. eta vs tors. theta energy: -118.928 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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1369.623603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.623603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.286510 (E_RNA) where: Base-Base interactions energy: -966.296 where: short stacking energy: -405.757 Base-Backbone interact. energy: -0.635 local terms energy: -403.355118 where: bonds (distance) C4'-P energy: -74.293 bonds (distance) P-C4' energy: -67.514 flat angles C4'-P-C4' energy: -77.383 flat angles P-C4'-P energy: -57.442 tors. eta vs tors. theta energy: -126.723 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1345.177557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.177557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.721436 (E_RNA) where: Base-Base interactions energy: -957.719 where: short stacking energy: -398.045 Base-Backbone interact. energy: -1.760 local terms energy: -386.242760 where: bonds (distance) C4'-P energy: -72.929 bonds (distance) P-C4' energy: -69.672 flat angles C4'-P-C4' energy: -83.926 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -104.911 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1315.841423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.841423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.803537 (E_RNA) where: Base-Base interactions energy: -927.128 where: short stacking energy: -394.357 Base-Backbone interact. energy: -2.892 local terms energy: -386.784250 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -82.674 flat angles C4'-P-C4' energy: -83.123 flat angles P-C4'-P energy: -54.970 tors. eta vs tors. theta energy: -100.892 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1282.482217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.482217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.722458 (E_RNA) where: Base-Base interactions energy: -897.467 where: short stacking energy: -383.553 Base-Backbone interact. energy: -0.545 local terms energy: -384.710254 where: bonds (distance) C4'-P energy: -75.674 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -76.156 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -116.065 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1184.743263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.743263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.479107 (E_RNA) where: Base-Base interactions energy: -849.680 where: short stacking energy: -354.300 Base-Backbone interact. energy: -1.251 local terms energy: -334.548209 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -70.742 flat angles C4'-P-C4' energy: -72.474 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -90.088 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1080.071876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.071876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.904912 (E_RNA) where: Base-Base interactions energy: -740.058 where: short stacking energy: -314.980 Base-Backbone interact. energy: -0.845 local terms energy: -340.002263 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -73.127 flat angles C4'-P-C4' energy: -70.745 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -83.743 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1120.513842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.513842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.144721 (E_RNA) where: Base-Base interactions energy: -809.281 where: short stacking energy: -325.602 Base-Backbone interact. energy: -2.344 local terms energy: -310.520377 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -85.497 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1037.827203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.827203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.662556 (E_RNA) where: Base-Base interactions energy: -737.972 where: short stacking energy: -290.532 Base-Backbone interact. energy: -0.898 local terms energy: -299.792546 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -79.409 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1441.728521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.728521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.072585 (E_RNA) where: Base-Base interactions energy: -1003.349 where: short stacking energy: -424.620 Base-Backbone interact. energy: -1.040 local terms energy: -437.684252 where: bonds (distance) C4'-P energy: -72.434 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -93.392 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -127.040 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1412.305265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.305265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.225968 (E_RNA) where: Base-Base interactions energy: -999.498 where: short stacking energy: -420.507 Base-Backbone interact. energy: -1.519 local terms energy: -412.208533 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -76.754 flat angles C4'-P-C4' energy: -91.682 flat angles P-C4'-P energy: -57.136 tors. eta vs tors. theta energy: -115.618 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: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1390.481335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.481335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.105561 (E_RNA) where: Base-Base interactions energy: -976.819 where: short stacking energy: -425.695 Base-Backbone interact. energy: -0.521 local terms energy: -413.765533 where: bonds (distance) C4'-P energy: -73.324 bonds (distance) P-C4' energy: -76.545 flat angles C4'-P-C4' energy: -79.853 flat angles P-C4'-P energy: -60.224 tors. eta vs tors. theta energy: -123.819 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1376.414224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.414224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.818878 (E_RNA) where: Base-Base interactions energy: -962.841 where: short stacking energy: -396.204 Base-Backbone interact. energy: -1.856 local terms energy: -412.121080 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -81.021 flat angles C4'-P-C4' energy: -84.263 flat angles P-C4'-P energy: -58.141 tors. eta vs tors. theta energy: -108.771 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1314.874455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.874455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.392687 (E_RNA) where: Base-Base interactions energy: -925.344 where: short stacking energy: -383.098 Base-Backbone interact. energy: 0.689 local terms energy: -390.737950 where: bonds (distance) C4'-P energy: -64.109 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -79.702 flat angles P-C4'-P energy: -58.342 tors. eta vs tors. theta energy: -115.766 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: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1243.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.896009 (E_RNA) where: Base-Base interactions energy: -898.218 where: short stacking energy: -368.671 Base-Backbone interact. energy: -1.626 local terms energy: -344.051606 where: bonds (distance) C4'-P energy: -68.150 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -99.780 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1210.789623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.789623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.126467 (E_RNA) where: Base-Base interactions energy: -852.769 where: short stacking energy: -351.501 Base-Backbone interact. energy: -1.312 local terms energy: -357.045484 where: bonds (distance) C4'-P energy: -66.203 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -78.462 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -93.445 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: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1118.812592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.812592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.284387 (E_RNA) where: Base-Base interactions energy: -794.991 where: short stacking energy: -320.232 Base-Backbone interact. energy: -1.054 local terms energy: -323.240061 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -66.737 flat angles P-C4'-P energy: -56.230 tors. eta vs tors. theta energy: -91.212 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1092.019502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.019502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.760734 (E_RNA) where: Base-Base interactions energy: -767.430 where: short stacking energy: -326.266 Base-Backbone interact. energy: -0.115 local terms energy: -328.215943 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -81.006 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -86.142 Dist. restrs. and SS energy: 3.741 (S_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: 277 Temperature: 1.350000 Total energy: -1016.589669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.589669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.922999 (E_RNA) where: Base-Base interactions energy: -717.597 where: short stacking energy: -287.148 Base-Backbone interact. energy: -0.225 local terms energy: -300.101177 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -73.431 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -66.515 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1472.448698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.448698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.721944 (E_RNA) where: Base-Base interactions energy: -1060.887 where: short stacking energy: -439.419 Base-Backbone interact. energy: 0.155 local terms energy: -411.989722 where: bonds (distance) C4'-P energy: -77.372 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -91.080 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -122.035 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1424.069190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.069190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.323880 (E_RNA) where: Base-Base interactions energy: -999.818 where: short stacking energy: -455.037 Base-Backbone interact. energy: 0.051 local terms energy: -424.556893 where: bonds (distance) C4'-P energy: -71.420 bonds (distance) P-C4' energy: -72.540 flat angles C4'-P-C4' energy: -89.325 flat angles P-C4'-P energy: -63.105 tors. eta vs tors. theta energy: -128.167 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1406.813557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.813557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.543420 (E_RNA) where: Base-Base interactions energy: -993.395 where: short stacking energy: -413.169 Base-Backbone interact. energy: -0.259 local terms energy: -413.889062 where: bonds (distance) C4'-P energy: -80.247 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -83.527 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -119.796 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1372.110776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.110776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.462055 (E_RNA) where: Base-Base interactions energy: -956.739 where: short stacking energy: -398.736 Base-Backbone interact. energy: 0.819 local terms energy: -416.541735 where: bonds (distance) C4'-P energy: -80.970 bonds (distance) P-C4' energy: -75.521 flat angles C4'-P-C4' energy: -89.182 flat angles P-C4'-P energy: -51.833 tors. eta vs tors. theta energy: -119.036 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1292.010744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.010744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.452356 (E_RNA) where: Base-Base interactions energy: -925.214 where: short stacking energy: -396.983 Base-Backbone interact. energy: -0.761 local terms energy: -366.477387 where: bonds (distance) C4'-P energy: -62.694 bonds (distance) P-C4' energy: -67.745 flat angles C4'-P-C4' energy: -74.316 flat angles P-C4'-P energy: -49.914 tors. eta vs tors. theta energy: -111.809 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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1215.347666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.347666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.809108 (E_RNA) where: Base-Base interactions energy: -864.509 where: short stacking energy: -375.356 Base-Backbone interact. energy: 0.328 local terms energy: -352.628282 where: bonds (distance) C4'-P energy: -71.390 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -73.733 flat angles P-C4'-P energy: -56.484 tors. eta vs tors. theta energy: -100.361 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1189.056180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.056180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.444894 (E_RNA) where: Base-Base interactions energy: -846.900 where: short stacking energy: -366.859 Base-Backbone interact. energy: 0.723 local terms energy: -343.267474 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -81.669 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -102.420 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: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1094.278249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.278249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.925433 (E_RNA) where: Base-Base interactions energy: -767.528 where: short stacking energy: -319.358 Base-Backbone interact. energy: 0.661 local terms energy: -328.057928 where: bonds (distance) C4'-P energy: -70.455 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -72.283 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: 278 Temperature: 1.300000 Total energy: -1104.488725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.488725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.746073 (E_RNA) where: Base-Base interactions energy: -790.716 where: short stacking energy: -329.546 Base-Backbone interact. energy: -2.203 local terms energy: -313.826426 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -95.890 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1020.885486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.885486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.083407 (E_RNA) where: Base-Base interactions energy: -721.175 where: short stacking energy: -280.027 Base-Backbone interact. energy: -2.552 local terms energy: -298.357353 where: bonds (distance) C4'-P energy: -58.796 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -67.605 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 1.198 (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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1441.410230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.410230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.138063 (E_RNA) where: Base-Base interactions energy: -1020.258 where: short stacking energy: -427.178 Base-Backbone interact. energy: 1.138 local terms energy: -423.018485 where: bonds (distance) C4'-P energy: -76.440 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -93.905 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: -113.894 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1417.975129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.975129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.639210 (E_RNA) where: Base-Base interactions energy: -995.646 where: short stacking energy: -438.892 Base-Backbone interact. energy: -1.428 local terms energy: -421.564890 where: bonds (distance) C4'-P energy: -78.416 bonds (distance) P-C4' energy: -70.949 flat angles C4'-P-C4' energy: -85.083 flat angles P-C4'-P energy: -64.680 tors. eta vs tors. theta energy: -122.436 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: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1387.154853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.154853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.467191 (E_RNA) where: Base-Base interactions energy: -966.379 where: short stacking energy: -411.901 Base-Backbone interact. energy: -1.540 local terms energy: -419.547886 where: bonds (distance) C4'-P energy: -65.734 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -93.008 flat angles P-C4'-P energy: -60.142 tors. eta vs tors. theta energy: -123.900 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1354.503220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.503220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.978362 (E_RNA) where: Base-Base interactions energy: -963.230 where: short stacking energy: -416.508 Base-Backbone interact. energy: -0.770 local terms energy: -390.978315 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -80.521 flat angles C4'-P-C4' energy: -84.575 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -121.993 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1289.832778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.832778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.718655 (E_RNA) where: Base-Base interactions energy: -911.011 where: short stacking energy: -364.058 Base-Backbone interact. energy: -1.715 local terms energy: -377.992775 where: bonds (distance) C4'-P energy: -68.766 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -83.359 flat angles P-C4'-P energy: -55.757 tors. eta vs tors. theta energy: -111.979 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: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1242.051487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.051487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.660867 (E_RNA) where: Base-Base interactions energy: -875.540 where: short stacking energy: -375.871 Base-Backbone interact. energy: -0.192 local terms energy: -366.928911 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -74.739 flat angles C4'-P-C4' energy: -76.189 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -105.981 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1211.566219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.566219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.724256 (E_RNA) where: Base-Base interactions energy: -866.403 where: short stacking energy: -373.056 Base-Backbone interact. energy: -1.569 local terms energy: -345.752088 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -64.942 flat angles C4'-P-C4' energy: -66.967 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -109.665 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1105.446632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.446632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.935978 (E_RNA) where: Base-Base interactions energy: -786.242 where: short stacking energy: -320.575 Base-Backbone interact. energy: -2.657 local terms energy: -318.036284 where: bonds (distance) C4'-P energy: -60.495 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -82.586 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -81.350 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: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1078.132674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.132674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.092144 (E_RNA) where: Base-Base interactions energy: -776.920 where: short stacking energy: -320.846 Base-Backbone interact. energy: -1.013 local terms energy: -301.158877 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -81.151 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: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1026.206434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.206434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.429011 (E_RNA) where: Base-Base interactions energy: -722.461 where: short stacking energy: -286.585 Base-Backbone interact. energy: 1.052 local terms energy: -306.020609 where: bonds (distance) C4'-P energy: -65.283 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -67.350 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1432.862669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.862669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.107474 (E_RNA) where: Base-Base interactions energy: -1026.268 where: short stacking energy: -412.057 Base-Backbone interact. energy: -2.834 local terms energy: -405.006061 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -81.513 flat angles C4'-P-C4' energy: -90.014 flat angles P-C4'-P energy: -54.588 tors. eta vs tors. theta energy: -117.280 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: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1433.805680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.805680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.318632 (E_RNA) where: Base-Base interactions energy: -1001.944 where: short stacking energy: -425.691 Base-Backbone interact. energy: -2.248 local terms energy: -430.126668 where: bonds (distance) C4'-P energy: -74.232 bonds (distance) P-C4' energy: -74.700 flat angles C4'-P-C4' energy: -96.003 flat angles P-C4'-P energy: -61.991 tors. eta vs tors. theta energy: -123.201 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1388.991069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.991069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.171669 (E_RNA) where: Base-Base interactions energy: -981.488 where: short stacking energy: -406.953 Base-Backbone interact. energy: -1.881 local terms energy: -405.802539 where: bonds (distance) C4'-P energy: -79.003 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -79.041 flat angles P-C4'-P energy: -62.233 tors. eta vs tors. theta energy: -116.814 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: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1368.523755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.523755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.155316 (E_RNA) where: Base-Base interactions energy: -966.756 where: short stacking energy: -405.613 Base-Backbone interact. energy: -1.395 local terms energy: -401.004674 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -69.319 flat angles C4'-P-C4' energy: -83.280 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -121.050 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: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1286.686427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.686427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.248833 (E_RNA) where: Base-Base interactions energy: -932.389 where: short stacking energy: -389.445 Base-Backbone interact. energy: -2.178 local terms energy: -352.681460 where: bonds (distance) C4'-P energy: -60.166 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -68.450 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -112.117 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1247.690169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.690169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.196662 (E_RNA) where: Base-Base interactions energy: -896.680 where: short stacking energy: -387.234 Base-Backbone interact. energy: -1.143 local terms energy: -350.373733 where: bonds (distance) C4'-P energy: -57.642 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -76.966 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -104.224 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1198.347874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.347874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.832759 (E_RNA) where: Base-Base interactions energy: -859.840 where: short stacking energy: -372.353 Base-Backbone interact. energy: 1.117 local terms energy: -341.110322 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -98.986 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1130.283587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.283587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.412870 (E_RNA) where: Base-Base interactions energy: -807.227 where: short stacking energy: -319.140 Base-Backbone interact. energy: 0.650 local terms energy: -324.835460 where: bonds (distance) C4'-P energy: -60.648 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -85.149 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: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1048.742244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.742244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.508576 (E_RNA) where: Base-Base interactions energy: -771.544 where: short stacking energy: -305.594 Base-Backbone interact. energy: 1.638 local terms energy: -280.602339 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -68.885 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1041.746111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.746111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.231019 (E_RNA) where: Base-Base interactions energy: -734.488 where: short stacking energy: -303.021 Base-Backbone interact. energy: 2.127 local terms energy: -310.869588 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -78.624 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1443.793545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.793545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.965075 (E_RNA) where: Base-Base interactions energy: -1034.295 where: short stacking energy: -410.227 Base-Backbone interact. energy: 3.046 local terms energy: -412.716387 where: bonds (distance) C4'-P energy: -71.374 bonds (distance) P-C4' energy: -82.559 flat angles C4'-P-C4' energy: -88.106 flat angles P-C4'-P energy: -52.691 tors. eta vs tors. theta energy: -117.987 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1430.476892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.476892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.757904 (E_RNA) where: Base-Base interactions energy: -1002.966 where: short stacking energy: -435.538 Base-Backbone interact. energy: -1.987 local terms energy: -425.805096 where: bonds (distance) C4'-P energy: -80.746 bonds (distance) P-C4' energy: -74.694 flat angles C4'-P-C4' energy: -92.632 flat angles P-C4'-P energy: -56.121 tors. eta vs tors. theta energy: -121.612 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1395.363293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.363293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.250213 (E_RNA) where: Base-Base interactions energy: -997.524 where: short stacking energy: -424.696 Base-Backbone interact. energy: -1.738 local terms energy: -396.987239 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -74.469 flat angles P-C4'-P energy: -61.084 tors. eta vs tors. theta energy: -128.558 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1333.529240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.529240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.032865 (E_RNA) where: Base-Base interactions energy: -949.621 where: short stacking energy: -421.881 Base-Backbone interact. energy: 1.086 local terms energy: -385.497860 where: bonds (distance) C4'-P energy: -62.727 bonds (distance) P-C4' energy: -75.443 flat angles C4'-P-C4' energy: -77.459 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -124.728 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: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1342.384811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.384811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.930981 (E_RNA) where: Base-Base interactions energy: -969.835 where: short stacking energy: -397.786 Base-Backbone interact. energy: -0.839 local terms energy: -372.257205 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -84.687 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -117.860 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: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1284.761402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.761402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.595385 (E_RNA) where: Base-Base interactions energy: -895.233 where: short stacking energy: -372.944 Base-Backbone interact. energy: 0.196 local terms energy: -390.558072 where: bonds (distance) C4'-P energy: -72.921 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -79.566 flat angles P-C4'-P energy: -57.167 tors. eta vs tors. theta energy: -116.100 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1227.235969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.235969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.030520 (E_RNA) where: Base-Base interactions energy: -860.549 where: short stacking energy: -378.023 Base-Backbone interact. energy: -0.195 local terms energy: -367.285910 where: bonds (distance) C4'-P energy: -72.378 bonds (distance) P-C4' energy: -74.822 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -107.785 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1075.471913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.471913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.309948 (E_RNA) where: Base-Base interactions energy: -762.021 where: short stacking energy: -314.921 Base-Backbone interact. energy: -2.216 local terms energy: -313.072726 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -87.608 Dist. restrs. and SS energy: 1.838 (S_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: 281 Temperature: 1.300000 Total energy: -1013.712649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.712649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.479402 (E_RNA) where: Base-Base interactions energy: -719.885 where: short stacking energy: -278.773 Base-Backbone interact. energy: -0.867 local terms energy: -294.727524 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -66.377 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1038.482964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.482964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.314496 (E_RNA) where: Base-Base interactions energy: -724.905 where: short stacking energy: -303.821 Base-Backbone interact. energy: 4.609 local terms energy: -319.018347 where: bonds (distance) C4'-P energy: -65.741 bonds (distance) P-C4' energy: -65.230 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -79.218 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1440.100807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.100807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.332105 (E_RNA) where: Base-Base interactions energy: -1007.835 where: short stacking energy: -441.009 Base-Backbone interact. energy: -0.942 local terms energy: -431.555016 where: bonds (distance) C4'-P energy: -70.103 bonds (distance) P-C4' energy: -79.960 flat angles C4'-P-C4' energy: -90.327 flat angles P-C4'-P energy: -65.756 tors. eta vs tors. theta energy: -125.409 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1433.427838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.427838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.946973 (E_RNA) where: Base-Base interactions energy: -1031.873 where: short stacking energy: -429.988 Base-Backbone interact. energy: -1.494 local terms energy: -400.579263 where: bonds (distance) C4'-P energy: -65.173 bonds (distance) P-C4' energy: -77.499 flat angles C4'-P-C4' energy: -79.859 flat angles P-C4'-P energy: -57.457 tors. eta vs tors. theta energy: -120.591 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1413.044789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.044789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.733229 (E_RNA) where: Base-Base interactions energy: -998.282 where: short stacking energy: -428.300 Base-Backbone interact. energy: -0.788 local terms energy: -414.663635 where: bonds (distance) C4'-P energy: -73.952 bonds (distance) P-C4' energy: -72.194 flat angles C4'-P-C4' energy: -83.917 flat angles P-C4'-P energy: -58.816 tors. eta vs tors. theta energy: -125.786 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: 282 Temperature: 1.050000 Total energy: -1346.655403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.655403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.104614 (E_RNA) where: Base-Base interactions energy: -945.219 where: short stacking energy: -396.094 Base-Backbone interact. energy: -0.746 local terms energy: -401.139688 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -120.410 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1311.821075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.821075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.322705 (E_RNA) where: Base-Base interactions energy: -933.849 where: short stacking energy: -377.020 Base-Backbone interact. energy: 1.340 local terms energy: -380.813353 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -72.074 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -52.716 tors. eta vs tors. theta energy: -108.365 Dist. restrs. and SS energy: 1.502 (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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1303.272043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.272043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.621186 (E_RNA) where: Base-Base interactions energy: -931.729 where: short stacking energy: -394.070 Base-Backbone interact. energy: -0.741 local terms energy: -371.150740 where: bonds (distance) C4'-P energy: -62.796 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -80.003 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -119.762 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1209.798096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.798096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.786946 (E_RNA) where: Base-Base interactions energy: -862.017 where: short stacking energy: -362.908 Base-Backbone interact. energy: -1.353 local terms energy: -347.417552 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -81.907 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -105.261 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1089.753552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.753552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.947088 (E_RNA) where: Base-Base interactions energy: -760.664 where: short stacking energy: -301.214 Base-Backbone interact. energy: -1.809 local terms energy: -329.474496 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -60.144 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -93.403 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1077.212481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.212481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.756494 (E_RNA) where: Base-Base interactions energy: -765.433 where: short stacking energy: -293.184 Base-Backbone interact. energy: -0.547 local terms energy: -311.776719 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -74.417 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -80.215 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1022.393762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.393762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.050181 (E_RNA) where: Base-Base interactions energy: -737.348 where: short stacking energy: -287.395 Base-Backbone interact. energy: 4.323 local terms energy: -291.024851 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -68.443 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1436.367363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.367363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.652861 (E_RNA) where: Base-Base interactions energy: -1014.557 where: short stacking energy: -443.246 Base-Backbone interact. energy: -1.754 local terms energy: -420.341310 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -75.452 flat angles C4'-P-C4' energy: -92.170 flat angles P-C4'-P energy: -60.902 tors. eta vs tors. theta energy: -128.142 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: 283 Temperature: 0.950000 Total energy: -1394.370778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.370778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.557779 (E_RNA) where: Base-Base interactions energy: -987.823 where: short stacking energy: -417.395 Base-Backbone interact. energy: 3.003 local terms energy: -410.737619 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -80.699 flat angles C4'-P-C4' energy: -85.177 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -125.220 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: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1379.525383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.525383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.824717 (E_RNA) where: Base-Base interactions energy: -980.630 where: short stacking energy: -408.604 Base-Backbone interact. energy: -2.007 local terms energy: -397.187626 where: bonds (distance) C4'-P energy: -64.327 bonds (distance) P-C4' energy: -76.386 flat angles C4'-P-C4' energy: -84.664 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -114.413 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: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1342.146901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.146901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.350652 (E_RNA) where: Base-Base interactions energy: -971.475 where: short stacking energy: -429.119 Base-Backbone interact. energy: -1.267 local terms energy: -369.608199 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -80.146 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -123.017 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1310.594306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.594306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.753203 (E_RNA) where: Base-Base interactions energy: -939.924 where: short stacking energy: -395.284 Base-Backbone interact. energy: 0.162 local terms energy: -370.991338 where: bonds (distance) C4'-P energy: -68.136 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -80.793 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -117.125 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1264.668683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.668683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.172785 (E_RNA) where: Base-Base interactions energy: -886.617 where: short stacking energy: -371.174 Base-Backbone interact. energy: -1.656 local terms energy: -376.898981 where: bonds (distance) C4'-P energy: -71.373 bonds (distance) P-C4' energy: -64.810 flat angles C4'-P-C4' energy: -82.024 flat angles P-C4'-P energy: -50.269 tors. eta vs tors. theta energy: -108.422 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: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1263.518658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.518658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.101649 (E_RNA) where: Base-Base interactions energy: -897.547 where: short stacking energy: -377.355 Base-Backbone interact. energy: 1.794 local terms energy: -368.349277 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -65.509 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -114.974 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1106.460977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.460977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.889741 (E_RNA) where: Base-Base interactions energy: -790.635 where: short stacking energy: -319.507 Base-Backbone interact. energy: 1.294 local terms energy: -320.549176 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -83.460 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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1099.649807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.649807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.424814 (E_RNA) where: Base-Base interactions energy: -788.277 where: short stacking energy: -318.439 Base-Backbone interact. energy: -0.244 local terms energy: -311.903883 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -49.665 tors. eta vs tors. theta energy: -84.359 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: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1012.225589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.225589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.587546 (E_RNA) where: Base-Base interactions energy: -705.111 where: short stacking energy: -312.669 Base-Backbone interact. energy: 1.042 local terms energy: -315.518170 where: bonds (distance) C4'-P energy: -65.697 bonds (distance) P-C4' energy: -69.171 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1464.182342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.182342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.364419 (E_RNA) where: Base-Base interactions energy: -1025.549 where: short stacking energy: -453.096 Base-Backbone interact. energy: -1.425 local terms energy: -437.390253 where: bonds (distance) C4'-P energy: -74.832 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -92.852 flat angles P-C4'-P energy: -62.705 tors. eta vs tors. theta energy: -137.712 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1400.261571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.261571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.815303 (E_RNA) where: Base-Base interactions energy: -999.519 where: short stacking energy: -418.926 Base-Backbone interact. energy: -1.646 local terms energy: -399.650335 where: bonds (distance) C4'-P energy: -68.905 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -76.399 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -122.075 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1349.266291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.266291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.258429 (E_RNA) where: Base-Base interactions energy: -956.533 where: short stacking energy: -431.176 Base-Backbone interact. energy: -1.096 local terms energy: -392.629790 where: bonds (distance) C4'-P energy: -70.811 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -89.129 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -120.700 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: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1327.612527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.612527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.292877 (E_RNA) where: Base-Base interactions energy: -947.834 where: short stacking energy: -375.270 Base-Backbone interact. energy: -2.662 local terms energy: -378.796241 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -74.040 flat angles C4'-P-C4' energy: -82.097 flat angles P-C4'-P energy: -57.181 tors. eta vs tors. theta energy: -101.459 Dist. restrs. and SS energy: 1.680 (S_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: 284 Temperature: 1.100000 Total energy: -1289.531570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.531570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.170606 (E_RNA) where: Base-Base interactions energy: -924.553 where: short stacking energy: -402.648 Base-Backbone interact. energy: -1.924 local terms energy: -363.693528 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -82.213 flat angles P-C4'-P energy: -47.472 tors. eta vs tors. theta energy: -122.257 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1268.549906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.549906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.181586 (E_RNA) where: Base-Base interactions energy: -913.091 where: short stacking energy: -391.415 Base-Backbone interact. energy: 3.154 local terms energy: -359.244457 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -76.817 flat angles P-C4'-P energy: -53.241 tors. eta vs tors. theta energy: -106.197 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1165.041771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.041771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.011635 (E_RNA) where: Base-Base interactions energy: -855.582 where: short stacking energy: -344.597 Base-Backbone interact. energy: 1.847 local terms energy: -312.276269 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -99.963 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1197.394590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.394590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.017929 (E_RNA) where: Base-Base interactions energy: -840.886 where: short stacking energy: -360.799 Base-Backbone interact. energy: -1.407 local terms energy: -355.725078 where: bonds (distance) C4'-P energy: -66.152 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -73.699 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -110.434 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1080.962193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.962193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.800071 (E_RNA) where: Base-Base interactions energy: -755.674 where: short stacking energy: -307.077 Base-Backbone interact. energy: -1.072 local terms energy: -327.054770 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -74.438 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -81.568 Dist. restrs. and SS energy: 2.838 (S_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: 284 Temperature: 1.350000 Total energy: -1009.774656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.774656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.356095 (E_RNA) where: Base-Base interactions energy: -739.565 where: short stacking energy: -312.762 Base-Backbone interact. energy: 2.166 local terms energy: -277.957930 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -79.974 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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1453.464871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.464871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.838165 (E_RNA) where: Base-Base interactions energy: -1016.279 where: short stacking energy: -442.014 Base-Backbone interact. energy: -0.969 local terms energy: -436.590868 where: bonds (distance) C4'-P energy: -75.127 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -90.463 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -130.335 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1426.600273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.600273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.641444 (E_RNA) where: Base-Base interactions energy: -1000.981 where: short stacking energy: -420.194 Base-Backbone interact. energy: -1.017 local terms energy: -425.643007 where: bonds (distance) C4'-P energy: -79.979 bonds (distance) P-C4' energy: -72.670 flat angles C4'-P-C4' energy: -91.523 flat angles P-C4'-P energy: -60.968 tors. eta vs tors. theta energy: -120.503 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: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1367.218868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.218868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.815257 (E_RNA) where: Base-Base interactions energy: -971.418 where: short stacking energy: -425.014 Base-Backbone interact. energy: -1.474 local terms energy: -394.923105 where: bonds (distance) C4'-P energy: -68.664 bonds (distance) P-C4' energy: -66.255 flat angles C4'-P-C4' energy: -87.685 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -120.755 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1341.102988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.102988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.655522 (E_RNA) where: Base-Base interactions energy: -946.917 where: short stacking energy: -394.754 Base-Backbone interact. energy: -2.341 local terms energy: -392.396945 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -66.436 flat angles C4'-P-C4' energy: -88.601 flat angles P-C4'-P energy: -59.410 tors. eta vs tors. theta energy: -112.727 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1302.848522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.848522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.363493 (E_RNA) where: Base-Base interactions energy: -924.406 where: short stacking energy: -382.019 Base-Backbone interact. energy: -1.398 local terms energy: -377.559961 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -76.278 flat angles P-C4'-P energy: -57.672 tors. eta vs tors. theta energy: -111.490 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: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1261.638801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.638801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.238050 (E_RNA) where: Base-Base interactions energy: -895.268 where: short stacking energy: -405.385 Base-Backbone interact. energy: 0.387 local terms energy: -370.356780 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -69.268 flat angles C4'-P-C4' energy: -85.019 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -112.065 Dist. restrs. and SS energy: 3.599 (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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1174.307288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.307288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.947615 (E_RNA) where: Base-Base interactions energy: -836.442 where: short stacking energy: -363.883 Base-Backbone interact. energy: -0.659 local terms energy: -337.846518 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -75.392 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -100.608 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1190.481752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.481752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.302935 (E_RNA) where: Base-Base interactions energy: -845.451 where: short stacking energy: -331.214 Base-Backbone interact. energy: 2.209 local terms energy: -348.060922 where: bonds (distance) C4'-P energy: -64.165 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -80.269 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -93.399 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: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1096.070738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.070738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.269196 (E_RNA) where: Base-Base interactions energy: -765.496 where: short stacking energy: -308.772 Base-Backbone interact. energy: 0.721 local terms energy: -332.494269 where: bonds (distance) C4'-P energy: -59.869 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -74.807 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -99.564 Dist. restrs. and SS energy: 1.198 (S_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: 285 Temperature: 1.350000 Total energy: -1052.936559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.936559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.528938 (E_RNA) where: Base-Base interactions energy: -747.971 where: short stacking energy: -289.806 Base-Backbone interact. energy: -2.506 local terms energy: -303.051555 where: bonds (distance) C4'-P energy: -67.383 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -71.997 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1449.211531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.211531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.571074 (E_RNA) where: Base-Base interactions energy: -1006.331 where: short stacking energy: -454.173 Base-Backbone interact. energy: -1.769 local terms energy: -441.471691 where: bonds (distance) C4'-P energy: -75.108 bonds (distance) P-C4' energy: -72.848 flat angles C4'-P-C4' energy: -92.419 flat angles P-C4'-P energy: -66.921 tors. eta vs tors. theta energy: -134.176 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1428.300430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.300430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.510136 (E_RNA) where: Base-Base interactions energy: -1001.461 where: short stacking energy: -426.171 Base-Backbone interact. energy: -1.225 local terms energy: -425.825045 where: bonds (distance) C4'-P energy: -78.969 bonds (distance) P-C4' energy: -79.658 flat angles C4'-P-C4' energy: -87.925 flat angles P-C4'-P energy: -57.787 tors. eta vs tors. theta energy: -121.487 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1350.823706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.823706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.101790 (E_RNA) where: Base-Base interactions energy: -958.138 where: short stacking energy: -409.404 Base-Backbone interact. energy: 2.415 local terms energy: -395.378937 where: bonds (distance) C4'-P energy: -70.740 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -81.373 flat angles P-C4'-P energy: -56.401 tors. eta vs tors. theta energy: -120.066 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1322.577257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.577257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.530026 (E_RNA) where: Base-Base interactions energy: -931.269 where: short stacking energy: -384.057 Base-Backbone interact. energy: -1.560 local terms energy: -390.700447 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -72.105 flat angles C4'-P-C4' energy: -82.914 flat angles P-C4'-P energy: -66.442 tors. eta vs tors. theta energy: -106.524 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1325.469777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.469777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.199436 (E_RNA) where: Base-Base interactions energy: -927.988 where: short stacking energy: -400.901 Base-Backbone interact. energy: -0.970 local terms energy: -397.241707 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -71.919 flat angles C4'-P-C4' energy: -85.837 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -120.006 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1257.355320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.355320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.887832 (E_RNA) where: Base-Base interactions energy: -898.911 where: short stacking energy: -377.545 Base-Backbone interact. energy: -1.697 local terms energy: -357.280339 where: bonds (distance) C4'-P energy: -69.385 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -104.182 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: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1196.360986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.360986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.976307 (E_RNA) where: Base-Base interactions energy: -825.021 where: short stacking energy: -347.377 Base-Backbone interact. energy: -1.979 local terms energy: -369.976641 where: bonds (distance) C4'-P energy: -78.660 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -71.672 flat angles P-C4'-P energy: -55.042 tors. eta vs tors. theta energy: -105.242 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1146.253007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.253007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.867924 (E_RNA) where: Base-Base interactions energy: -813.530 where: short stacking energy: -327.046 Base-Backbone interact. energy: -0.761 local terms energy: -332.576294 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -68.702 flat angles C4'-P-C4' energy: -73.277 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -94.299 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: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1086.556687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.556687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.923158 (E_RNA) where: Base-Base interactions energy: -768.203 where: short stacking energy: -313.361 Base-Backbone interact. energy: 3.598 local terms energy: -323.317842 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -76.550 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -84.728 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1125.292007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.292007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.118588 (E_RNA) where: Base-Base interactions energy: -796.891 where: short stacking energy: -330.272 Base-Backbone interact. energy: 1.241 local terms energy: -330.468294 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -78.659 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -89.989 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1452.271934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.271934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.407934 (E_RNA) where: Base-Base interactions energy: -1008.544 where: short stacking energy: -441.850 Base-Backbone interact. energy: -1.454 local terms energy: -442.410191 where: bonds (distance) C4'-P energy: -80.292 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -94.572 flat angles P-C4'-P energy: -61.847 tors. eta vs tors. theta energy: -129.703 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1418.599182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.599182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.711697 (E_RNA) where: Base-Base interactions energy: -987.360 where: short stacking energy: -435.402 Base-Backbone interact. energy: -1.207 local terms energy: -431.144629 where: bonds (distance) C4'-P energy: -75.955 bonds (distance) P-C4' energy: -81.574 flat angles C4'-P-C4' energy: -90.033 flat angles P-C4'-P energy: -60.377 tors. eta vs tors. theta energy: -123.206 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1357.467271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.467271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.524444 (E_RNA) where: Base-Base interactions energy: -956.646 where: short stacking energy: -405.756 Base-Backbone interact. energy: -0.641 local terms energy: -401.236990 where: bonds (distance) C4'-P energy: -70.369 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -94.466 flat angles P-C4'-P energy: -56.583 tors. eta vs tors. theta energy: -119.585 Dist. restrs. and SS energy: 1.057 (S_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: 287 Temperature: 1.050000 Total energy: -1342.951870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.951870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.901994 (E_RNA) where: Base-Base interactions energy: -928.015 where: short stacking energy: -416.819 Base-Backbone interact. energy: -1.095 local terms energy: -414.791906 where: bonds (distance) C4'-P energy: -78.089 bonds (distance) P-C4' energy: -72.285 flat angles C4'-P-C4' energy: -82.348 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -116.880 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: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1303.916304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.916304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.553224 (E_RNA) where: Base-Base interactions energy: -903.113 where: short stacking energy: -375.684 Base-Backbone interact. energy: -1.132 local terms energy: -401.307964 where: bonds (distance) C4'-P energy: -67.944 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -83.452 flat angles P-C4'-P energy: -64.775 tors. eta vs tors. theta energy: -117.411 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1246.562950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.562950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.651155 (E_RNA) where: Base-Base interactions energy: -867.346 where: short stacking energy: -375.244 Base-Backbone interact. energy: -3.322 local terms energy: -376.983234 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -80.781 flat angles P-C4'-P energy: -64.714 tors. eta vs tors. theta energy: -109.027 Dist. restrs. and SS energy: 1.088 (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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1234.010177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.010177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.447054 (E_RNA) where: Base-Base interactions energy: -869.539 where: short stacking energy: -362.376 Base-Backbone interact. energy: -0.863 local terms energy: -365.045495 where: bonds (distance) C4'-P energy: -68.151 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -79.151 flat angles P-C4'-P energy: -55.249 tors. eta vs tors. theta energy: -101.998 Dist. restrs. and SS energy: 1.437 (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: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1169.239735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.239735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.946082 (E_RNA) where: Base-Base interactions energy: -836.140 where: short stacking energy: -348.025 Base-Backbone interact. energy: 1.896 local terms energy: -335.701966 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -65.125 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -106.977 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1115.215275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.215275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.619436 (E_RNA) where: Base-Base interactions energy: -793.077 where: short stacking energy: -336.872 Base-Backbone interact. energy: 1.820 local terms energy: -324.361541 where: bonds (distance) C4'-P energy: -76.033 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -63.660 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -84.487 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1050.547790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.547790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.668589 (E_RNA) where: Base-Base interactions energy: -750.575 where: short stacking energy: -308.121 Base-Backbone interact. energy: -0.903 local terms energy: -300.191321 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -72.024 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -87.206 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: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1453.301681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.301681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.817215 (E_RNA) where: Base-Base interactions energy: -1025.100 where: short stacking energy: -458.042 Base-Backbone interact. energy: -2.689 local terms energy: -426.028877 where: bonds (distance) C4'-P energy: -73.125 bonds (distance) P-C4' energy: -75.215 flat angles C4'-P-C4' energy: -86.997 flat angles P-C4'-P energy: -60.625 tors. eta vs tors. theta energy: -130.066 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1440.267317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.267317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.509963 (E_RNA) where: Base-Base interactions energy: -1024.473 where: short stacking energy: -433.198 Base-Backbone interact. energy: -2.328 local terms energy: -413.709024 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -75.551 flat angles C4'-P-C4' energy: -87.660 flat angles P-C4'-P energy: -55.278 tors. eta vs tors. theta energy: -127.567 Dist. restrs. and SS energy: 0.243 (S_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: 288 Temperature: 1.000000 Total energy: -1370.356897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.356897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.279564 (E_RNA) where: Base-Base interactions energy: -969.844 where: short stacking energy: -416.082 Base-Backbone interact. energy: -1.720 local terms energy: -399.714987 where: bonds (distance) C4'-P energy: -67.040 bonds (distance) P-C4' energy: -80.602 flat angles C4'-P-C4' energy: -82.898 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -115.898 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1349.035849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.035849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.590753 (E_RNA) where: Base-Base interactions energy: -934.098 where: short stacking energy: -398.549 Base-Backbone interact. energy: -2.479 local terms energy: -413.013211 where: bonds (distance) C4'-P energy: -68.421 bonds (distance) P-C4' energy: -72.859 flat angles C4'-P-C4' energy: -88.350 flat angles P-C4'-P energy: -62.142 tors. eta vs tors. theta energy: -121.241 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: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1316.909604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.909604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.593092 (E_RNA) where: Base-Base interactions energy: -926.522 where: short stacking energy: -389.292 Base-Backbone interact. energy: -0.808 local terms energy: -390.262369 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -76.845 flat angles C4'-P-C4' energy: -80.652 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -116.834 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1247.505422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.505422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.017390 (E_RNA) where: Base-Base interactions energy: -866.232 where: short stacking energy: -383.203 Base-Backbone interact. energy: -0.563 local terms energy: -381.221654 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -74.598 flat angles C4'-P-C4' energy: -81.172 flat angles P-C4'-P energy: -58.127 tors. eta vs tors. theta energy: -112.886 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: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1255.009792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.009792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.967249 (E_RNA) where: Base-Base interactions energy: -877.363 where: short stacking energy: -356.273 Base-Backbone interact. energy: -3.642 local terms energy: -374.962335 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -61.144 flat angles C4'-P-C4' energy: -86.238 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -107.521 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1172.384255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.384255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.372929 (E_RNA) where: Base-Base interactions energy: -819.557 where: short stacking energy: -354.243 Base-Backbone interact. energy: -1.142 local terms energy: -352.674119 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -87.461 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -98.120 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: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1154.653324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.653324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.219218 (E_RNA) where: Base-Base interactions energy: -807.118 where: short stacking energy: -332.680 Base-Backbone interact. energy: -0.552 local terms energy: -347.549230 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -108.227 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1032.090384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.090384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.292784 (E_RNA) where: Base-Base interactions energy: -736.652 where: short stacking energy: -285.157 Base-Backbone interact. energy: -1.785 local terms energy: -295.855664 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -67.058 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -78.825 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1451.132384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.132384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.304984 (E_RNA) where: Base-Base interactions energy: -1013.947 where: short stacking energy: -447.031 Base-Backbone interact. energy: -2.086 local terms energy: -435.272334 where: bonds (distance) C4'-P energy: -75.563 bonds (distance) P-C4' energy: -79.224 flat angles C4'-P-C4' energy: -95.790 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -130.595 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1435.880417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.880417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.644444 (E_RNA) where: Base-Base interactions energy: -1016.000 where: short stacking energy: -451.729 Base-Backbone interact. energy: 1.308 local terms energy: -421.952199 where: bonds (distance) C4'-P energy: -75.859 bonds (distance) P-C4' energy: -74.787 flat angles C4'-P-C4' energy: -82.357 flat angles P-C4'-P energy: -60.013 tors. eta vs tors. theta energy: -128.937 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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1377.657541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.657541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.012515 (E_RNA) where: Base-Base interactions energy: -970.930 where: short stacking energy: -422.113 Base-Backbone interact. energy: -1.032 local terms energy: -406.051127 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -70.897 flat angles C4'-P-C4' energy: -87.113 flat angles P-C4'-P energy: -61.241 tors. eta vs tors. theta energy: -116.863 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: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1354.525907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.525907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.380889 (E_RNA) where: Base-Base interactions energy: -953.932 where: short stacking energy: -406.264 Base-Backbone interact. energy: -0.632 local terms energy: -400.817125 where: bonds (distance) C4'-P energy: -75.535 bonds (distance) P-C4' energy: -78.430 flat angles C4'-P-C4' energy: -79.901 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -113.178 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1290.757679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.757679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.271383 (E_RNA) where: Base-Base interactions energy: -901.039 where: short stacking energy: -389.808 Base-Backbone interact. energy: 0.123 local terms energy: -390.355589 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -73.893 flat angles C4'-P-C4' energy: -84.339 flat angles P-C4'-P energy: -58.736 tors. eta vs tors. theta energy: -114.354 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: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1265.911798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.911798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.495500 (E_RNA) where: Base-Base interactions energy: -889.816 where: short stacking energy: -376.649 Base-Backbone interact. energy: -2.090 local terms energy: -374.590325 where: bonds (distance) C4'-P energy: -74.883 bonds (distance) P-C4' energy: -67.579 flat angles C4'-P-C4' energy: -73.144 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -106.874 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: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1200.260349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.260349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.916231 (E_RNA) where: Base-Base interactions energy: -863.633 where: short stacking energy: -361.335 Base-Backbone interact. energy: -1.690 local terms energy: -335.593459 where: bonds (distance) C4'-P energy: -72.665 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -98.756 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1173.493991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.493991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.235279 (E_RNA) where: Base-Base interactions energy: -824.018 where: short stacking energy: -346.922 Base-Backbone interact. energy: 5.052 local terms energy: -355.269310 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -73.701 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -96.226 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1093.665764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.665764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.942485 (E_RNA) where: Base-Base interactions energy: -774.158 where: short stacking energy: -324.398 Base-Backbone interact. energy: -0.220 local terms energy: -320.564769 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -65.345 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -89.749 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1058.570079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.570079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.295527 (E_RNA) where: Base-Base interactions energy: -721.773 where: short stacking energy: -302.906 Base-Backbone interact. energy: -1.530 local terms energy: -335.992444 where: bonds (distance) C4'-P energy: -66.133 bonds (distance) P-C4' energy: -66.045 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -51.697 tors. eta vs tors. theta energy: -78.538 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: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1446.695649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.695649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.950669 (E_RNA) where: Base-Base interactions energy: -1014.105 where: short stacking energy: -442.677 Base-Backbone interact. energy: 0.302 local terms energy: -433.147060 where: bonds (distance) C4'-P energy: -84.493 bonds (distance) P-C4' energy: -76.536 flat angles C4'-P-C4' energy: -89.010 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -128.148 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1433.026300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.026300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.378176 (E_RNA) where: Base-Base interactions energy: -1004.759 where: short stacking energy: -448.371 Base-Backbone interact. energy: 0.353 local terms energy: -428.972266 where: bonds (distance) C4'-P energy: -70.066 bonds (distance) P-C4' energy: -81.218 flat angles C4'-P-C4' energy: -90.839 flat angles P-C4'-P energy: -59.672 tors. eta vs tors. theta energy: -127.178 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1378.661472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.661472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.945512 (E_RNA) where: Base-Base interactions energy: -968.317 where: short stacking energy: -412.903 Base-Backbone interact. energy: 1.692 local terms energy: -412.320719 where: bonds (distance) C4'-P energy: -70.911 bonds (distance) P-C4' energy: -74.183 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -60.765 tors. eta vs tors. theta energy: -124.409 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: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1341.999516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.999516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.962408 (E_RNA) where: Base-Base interactions energy: -945.375 where: short stacking energy: -418.576 Base-Backbone interact. energy: -1.096 local terms energy: -396.491061 where: bonds (distance) C4'-P energy: -67.116 bonds (distance) P-C4' energy: -69.934 flat angles C4'-P-C4' energy: -88.545 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -127.074 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: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1259.547662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.547662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.584380 (E_RNA) where: Base-Base interactions energy: -891.829 where: short stacking energy: -378.444 Base-Backbone interact. energy: -0.422 local terms energy: -368.333636 where: bonds (distance) C4'-P energy: -74.188 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -71.996 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -109.090 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1251.173413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.173413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.243425 (E_RNA) where: Base-Base interactions energy: -869.138 where: short stacking energy: -368.275 Base-Backbone interact. energy: -0.282 local terms energy: -382.823479 where: bonds (distance) C4'-P energy: -64.820 bonds (distance) P-C4' energy: -69.614 flat angles C4'-P-C4' energy: -86.479 flat angles P-C4'-P energy: -51.062 tors. eta vs tors. theta energy: -110.849 Dist. restrs. and SS energy: 1.070 (S_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: 290 Temperature: 1.200000 Total energy: -1192.860788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.860788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.299930 (E_RNA) where: Base-Base interactions energy: -847.528 where: short stacking energy: -343.344 Base-Backbone interact. energy: 3.051 local terms energy: -348.822285 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -80.948 flat angles P-C4'-P energy: -54.121 tors. eta vs tors. theta energy: -95.500 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1171.607683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.607683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.445949 (E_RNA) where: Base-Base interactions energy: -820.176 where: short stacking energy: -322.775 Base-Backbone interact. energy: -0.553 local terms energy: -351.717242 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -67.240 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -99.076 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: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1089.143514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.143514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.717713 (E_RNA) where: Base-Base interactions energy: -779.988 where: short stacking energy: -314.058 Base-Backbone interact. energy: -0.600 local terms energy: -309.130346 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -71.869 flat angles C4'-P-C4' energy: -76.964 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -73.707 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1072.930332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.930332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.828909 (E_RNA) where: Base-Base interactions energy: -769.483 where: short stacking energy: -331.801 Base-Backbone interact. energy: -1.168 local terms energy: -305.177684 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -64.951 flat angles C4'-P-C4' energy: -73.261 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -89.910 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1454.465958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.465958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.884177 (E_RNA) where: Base-Base interactions energy: -1004.296 where: short stacking energy: -448.116 Base-Backbone interact. energy: -1.559 local terms energy: -449.028480 where: bonds (distance) C4'-P energy: -77.863 bonds (distance) P-C4' energy: -77.916 flat angles C4'-P-C4' energy: -89.098 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -134.094 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1418.526990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.526990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.619352 (E_RNA) where: Base-Base interactions energy: -1001.995 where: short stacking energy: -410.154 Base-Backbone interact. energy: -1.958 local terms energy: -414.666915 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -79.328 flat angles C4'-P-C4' energy: -84.684 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -124.654 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1371.121185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.121185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.786182 (E_RNA) where: Base-Base interactions energy: -975.095 where: short stacking energy: -425.975 Base-Backbone interact. energy: -1.243 local terms energy: -395.448170 where: bonds (distance) C4'-P energy: -64.362 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -79.189 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -127.857 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: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1338.930635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.930635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.422435 (E_RNA) where: Base-Base interactions energy: -942.689 where: short stacking energy: -409.945 Base-Backbone interact. energy: -1.492 local terms energy: -395.241939 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -81.062 flat angles C4'-P-C4' energy: -80.655 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -121.756 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1303.241395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.241395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.121760 (E_RNA) where: Base-Base interactions energy: -930.548 where: short stacking energy: -389.784 Base-Backbone interact. energy: 2.298 local terms energy: -375.871699 where: bonds (distance) C4'-P energy: -72.592 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -82.558 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -106.225 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1266.820474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.820474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.284295 (E_RNA) where: Base-Base interactions energy: -912.015 where: short stacking energy: -381.270 Base-Backbone interact. energy: -0.130 local terms energy: -355.139245 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -72.322 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -104.434 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: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1261.938425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.938425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.526195 (E_RNA) where: Base-Base interactions energy: -899.246 where: short stacking energy: -393.517 Base-Backbone interact. energy: -1.549 local terms energy: -361.730919 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -78.038 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -119.186 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: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1168.982603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.982603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.005996 (E_RNA) where: Base-Base interactions energy: -815.959 where: short stacking energy: -326.482 Base-Backbone interact. energy: -1.461 local terms energy: -355.586166 where: bonds (distance) C4'-P energy: -62.846 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -85.559 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -93.242 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1062.904118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.904118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.837418 (E_RNA) where: Base-Base interactions energy: -740.429 where: short stacking energy: -311.191 Base-Backbone interact. energy: -0.472 local terms energy: -322.936773 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -78.164 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -85.844 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1066.996908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.996908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.476134 (E_RNA) where: Base-Base interactions energy: -770.303 where: short stacking energy: -308.817 Base-Backbone interact. energy: -1.477 local terms energy: -303.696686 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -87.160 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. 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: -1444.312888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.312888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.663962 (E_RNA) where: Base-Base interactions energy: -1006.920 where: short stacking energy: -439.577 Base-Backbone interact. energy: -1.313 local terms energy: -436.431164 where: bonds (distance) C4'-P energy: -77.573 bonds (distance) P-C4' energy: -78.986 flat angles C4'-P-C4' energy: -90.650 flat angles P-C4'-P energy: -65.315 tors. eta vs tors. theta energy: -123.907 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1444.827800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.827800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.345449 (E_RNA) where: Base-Base interactions energy: -1009.737 where: short stacking energy: -457.702 Base-Backbone interact. energy: -2.352 local terms energy: -433.255865 where: bonds (distance) C4'-P energy: -68.989 bonds (distance) P-C4' energy: -77.336 flat angles C4'-P-C4' energy: -96.227 flat angles P-C4'-P energy: -65.944 tors. eta vs tors. theta energy: -124.759 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1328.125884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.125884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.683476 (E_RNA) where: Base-Base interactions energy: -946.409 where: short stacking energy: -392.794 Base-Backbone interact. energy: -2.417 local terms energy: -379.857513 where: bonds (distance) C4'-P energy: -60.502 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -79.063 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -118.457 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: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1345.123627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.123627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.663261 (E_RNA) where: Base-Base interactions energy: -935.022 where: short stacking energy: -408.824 Base-Backbone interact. energy: -2.286 local terms energy: -408.355381 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -69.905 flat angles C4'-P-C4' energy: -91.758 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -123.217 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: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1321.264514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.264514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.818469 (E_RNA) where: Base-Base interactions energy: -934.047 where: short stacking energy: -376.037 Base-Backbone interact. energy: 1.283 local terms energy: -389.053831 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -76.410 flat angles C4'-P-C4' energy: -73.429 flat angles P-C4'-P energy: -60.786 tors. eta vs tors. theta energy: -109.826 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1241.176373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.176373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.747565 (E_RNA) where: Base-Base interactions energy: -893.152 where: short stacking energy: -370.588 Base-Backbone interact. energy: -0.324 local terms energy: -348.272121 where: bonds (distance) C4'-P energy: -67.524 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -113.211 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: 292 Temperature: 1.200000 Total energy: -1177.761244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.761244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.383055 (E_RNA) where: Base-Base interactions energy: -848.799 where: short stacking energy: -343.962 Base-Backbone interact. energy: -2.389 local terms energy: -328.194978 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -67.446 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -50.272 tors. eta vs tors. theta energy: -85.389 Dist. restrs. and SS energy: 1.622 (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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1161.059239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.059239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.612725 (E_RNA) where: Base-Base interactions energy: -842.578 where: short stacking energy: -336.995 Base-Backbone interact. energy: 5.859 local terms energy: -324.893923 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -73.487 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -96.208 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1101.139451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.139451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.758766 (E_RNA) where: Base-Base interactions energy: -775.906 where: short stacking energy: -326.377 Base-Backbone interact. energy: -0.614 local terms energy: -326.238216 where: bonds (distance) C4'-P energy: -71.460 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -73.474 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -85.096 Dist. restrs. and SS energy: 1.619 (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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1065.769954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.769954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.202799 (E_RNA) where: Base-Base interactions energy: -755.275 where: short stacking energy: -316.269 Base-Backbone interact. energy: 0.035 local terms energy: -317.962573 where: bonds (distance) C4'-P energy: -68.967 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -89.685 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. 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: -1450.898664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.898664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.604674 (E_RNA) where: Base-Base interactions energy: -1025.825 where: short stacking energy: -438.769 Base-Backbone interact. energy: -1.313 local terms energy: -424.467218 where: bonds (distance) C4'-P energy: -83.381 bonds (distance) P-C4' energy: -76.074 flat angles C4'-P-C4' energy: -80.007 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -127.067 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: 293 Temperature: 0.950000 Total energy: -1421.859579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.859579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.552617 (E_RNA) where: Base-Base interactions energy: -994.827 where: short stacking energy: -443.230 Base-Backbone interact. energy: -1.554 local terms energy: -426.171837 where: bonds (distance) C4'-P energy: -77.283 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -89.134 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -128.278 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1364.404484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.404484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.110188 (E_RNA) where: Base-Base interactions energy: -976.517 where: short stacking energy: -420.500 Base-Backbone interact. energy: 0.295 local terms energy: -388.888831 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -75.053 flat angles P-C4'-P energy: -62.628 tors. eta vs tors. theta energy: -122.734 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: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1374.233585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.233585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.812643 (E_RNA) where: Base-Base interactions energy: -989.785 where: short stacking energy: -405.721 Base-Backbone interact. energy: 0.237 local terms energy: -385.264452 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -70.427 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -113.124 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1329.466992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.466992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.707715 (E_RNA) where: Base-Base interactions energy: -944.732 where: short stacking energy: -407.534 Base-Backbone interact. energy: 0.163 local terms energy: -385.138194 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -78.732 flat angles C4'-P-C4' energy: -80.179 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -114.251 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: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1265.590081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.590081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.385493 (E_RNA) where: Base-Base interactions energy: -881.543 where: short stacking energy: -380.966 Base-Backbone interact. energy: -1.885 local terms energy: -382.957109 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -71.316 flat angles C4'-P-C4' energy: -84.772 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -113.745 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: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1184.897479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.897479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.582770 (E_RNA) where: Base-Base interactions energy: -856.773 where: short stacking energy: -369.042 Base-Backbone interact. energy: -1.465 local terms energy: -329.345053 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -94.223 Dist. restrs. and SS energy: 2.685 (S_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: 293 Temperature: 1.250000 Total energy: -1142.987059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.987059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.617251 (E_RNA) where: Base-Base interactions energy: -821.639 where: short stacking energy: -329.901 Base-Backbone interact. energy: 4.277 local terms energy: -327.254961 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -74.011 flat angles C4'-P-C4' energy: -77.068 flat angles P-C4'-P energy: -52.916 tors. eta vs tors. theta energy: -84.758 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1059.082131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.082131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.829810 (E_RNA) where: Base-Base interactions energy: -743.370 where: short stacking energy: -322.092 Base-Backbone interact. energy: 0.053 local terms energy: -316.513011 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -70.150 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -84.689 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: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1076.761486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.761486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.700801 (E_RNA) where: Base-Base interactions energy: -759.684 where: short stacking energy: -306.627 Base-Backbone interact. energy: -1.184 local terms energy: -319.832274 where: bonds (distance) C4'-P energy: -66.572 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -85.077 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1477.023276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.023276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.304551 (E_RNA) where: Base-Base interactions energy: -1029.830 where: short stacking energy: -461.301 Base-Backbone interact. energy: -0.458 local terms energy: -447.016606 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -78.146 flat angles C4'-P-C4' energy: -91.782 flat angles P-C4'-P energy: -69.847 tors. eta vs tors. theta energy: -130.711 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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1429.375744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.375744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.727566 (E_RNA) where: Base-Base interactions energy: -995.997 where: short stacking energy: -447.693 Base-Backbone interact. energy: -0.161 local terms energy: -433.569346 where: bonds (distance) C4'-P energy: -69.764 bonds (distance) P-C4' energy: -80.124 flat angles C4'-P-C4' energy: -87.706 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -133.629 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: 294 Temperature: 1.000000 Total energy: -1370.356431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.356431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.895733 (E_RNA) where: Base-Base interactions energy: -975.544 where: short stacking energy: -415.181 Base-Backbone interact. energy: -0.898 local terms energy: -394.453410 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -73.654 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -118.464 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1355.094426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.094426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.399236 (E_RNA) where: Base-Base interactions energy: -959.827 where: short stacking energy: -379.454 Base-Backbone interact. energy: -5.460 local terms energy: -390.112202 where: bonds (distance) C4'-P energy: -70.498 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -90.111 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -114.274 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: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1330.228591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.228591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.148043 (E_RNA) where: Base-Base interactions energy: -943.478 where: short stacking energy: -398.556 Base-Backbone interact. energy: -2.035 local terms energy: -385.635014 where: bonds (distance) C4'-P energy: -70.003 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -79.734 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -116.833 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: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1246.836650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.836650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.516559 (E_RNA) where: Base-Base interactions energy: -872.257 where: short stacking energy: -380.840 Base-Backbone interact. energy: -1.016 local terms energy: -374.243153 where: bonds (distance) C4'-P energy: -67.535 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -88.227 flat angles P-C4'-P energy: -48.824 tors. eta vs tors. theta energy: -114.644 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: 294 Temperature: 1.200000 Total energy: -1224.894537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.894537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.311065 (E_RNA) where: Base-Base interactions energy: -863.359 where: short stacking energy: -384.771 Base-Backbone interact. energy: -0.163 local terms energy: -362.789068 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -67.991 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -52.104 tors. eta vs tors. theta energy: -101.297 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1169.192839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.192839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.759788 (E_RNA) where: Base-Base interactions energy: -838.658 where: short stacking energy: -348.109 Base-Backbone interact. energy: -1.942 local terms energy: -335.160267 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -99.869 Dist. restrs. and SS energy: 6.567 (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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1109.683182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.683182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.417440 (E_RNA) where: Base-Base interactions energy: -801.358 where: short stacking energy: -331.095 Base-Backbone interact. energy: -3.029 local terms energy: -307.029528 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -82.813 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: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1013.501773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.501773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.890200 (E_RNA) where: Base-Base interactions energy: -708.457 where: short stacking energy: -277.483 Base-Backbone interact. energy: -2.426 local terms energy: -304.007114 where: bonds (distance) C4'-P energy: -67.183 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -74.700 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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1447.508333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.508333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.301777 (E_RNA) where: Base-Base interactions energy: -1012.840 where: short stacking energy: -438.386 Base-Backbone interact. energy: -1.743 local terms energy: -433.718498 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -75.803 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -67.192 tors. eta vs tors. theta energy: -127.887 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: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1431.395600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.395600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.815950 (E_RNA) where: Base-Base interactions energy: -1000.412 where: short stacking energy: -430.323 Base-Backbone interact. energy: -1.174 local terms energy: -430.230435 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -84.042 flat angles C4'-P-C4' energy: -87.427 flat angles P-C4'-P energy: -62.515 tors. eta vs tors. theta energy: -130.943 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1372.332483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.332483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.769897 (E_RNA) where: Base-Base interactions energy: -966.110 where: short stacking energy: -395.664 Base-Backbone interact. energy: -0.595 local terms energy: -406.064564 where: bonds (distance) C4'-P energy: -67.049 bonds (distance) P-C4' energy: -75.530 flat angles C4'-P-C4' energy: -87.840 flat angles P-C4'-P energy: -57.862 tors. eta vs tors. theta energy: -117.783 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: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1363.567002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.567002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.217385 (E_RNA) where: Base-Base interactions energy: -948.679 where: short stacking energy: -405.600 Base-Backbone interact. energy: 2.696 local terms energy: -418.233751 where: bonds (distance) C4'-P energy: -72.431 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -84.011 flat angles P-C4'-P energy: -62.106 tors. eta vs tors. theta energy: -129.554 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: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1316.108730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.108730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.705457 (E_RNA) where: Base-Base interactions energy: -913.079 where: short stacking energy: -395.739 Base-Backbone interact. energy: -2.552 local terms energy: -401.074413 where: bonds (distance) C4'-P energy: -78.733 bonds (distance) P-C4' energy: -65.607 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -124.359 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1244.890852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.890852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.445042 (E_RNA) where: Base-Base interactions energy: -884.686 where: short stacking energy: -373.971 Base-Backbone interact. energy: 1.355 local terms energy: -362.113431 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -73.988 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -102.542 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: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1225.081559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.081559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.684945 (E_RNA) where: Base-Base interactions energy: -851.392 where: short stacking energy: -367.393 Base-Backbone interact. energy: -1.717 local terms energy: -372.575862 where: bonds (distance) C4'-P energy: -64.195 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -82.519 flat angles P-C4'-P energy: -58.289 tors. eta vs tors. theta energy: -107.750 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: 295 Temperature: 1.250000 Total energy: -1116.531639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.531639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.683276 (E_RNA) where: Base-Base interactions energy: -813.389 where: short stacking energy: -321.608 Base-Backbone interact. energy: 2.707 local terms energy: -310.000633 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -79.885 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1125.735215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.735215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.748019 (E_RNA) where: Base-Base interactions energy: -800.272 where: short stacking energy: -308.975 Base-Backbone interact. energy: -0.018 local terms energy: -326.458369 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -76.933 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -87.628 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1021.040723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.040723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.792326 (E_RNA) where: Base-Base interactions energy: -727.054 where: short stacking energy: -300.587 Base-Backbone interact. energy: 0.307 local terms energy: -295.044483 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -67.659 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -69.379 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1461.607901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.607901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.803260 (E_RNA) where: Base-Base interactions energy: -1033.728 where: short stacking energy: -450.977 Base-Backbone interact. energy: -2.195 local terms energy: -425.880013 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -79.408 flat angles C4'-P-C4' energy: -92.315 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -134.378 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1436.574404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.574404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.970667 (E_RNA) where: Base-Base interactions energy: -1010.097 where: short stacking energy: -426.852 Base-Backbone interact. energy: -1.782 local terms energy: -425.091322 where: bonds (distance) C4'-P energy: -86.876 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -82.341 flat angles P-C4'-P energy: -64.782 tors. eta vs tors. theta energy: -128.730 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1377.887948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.887948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.027619 (E_RNA) where: Base-Base interactions energy: -956.989 where: short stacking energy: -409.131 Base-Backbone interact. energy: -1.639 local terms energy: -421.399120 where: bonds (distance) C4'-P energy: -71.810 bonds (distance) P-C4' energy: -75.673 flat angles C4'-P-C4' energy: -86.690 flat angles P-C4'-P energy: -63.873 tors. eta vs tors. theta energy: -123.353 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: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1341.798158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.798158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.324584 (E_RNA) where: Base-Base interactions energy: -940.536 where: short stacking energy: -389.033 Base-Backbone interact. energy: -1.843 local terms energy: -399.946256 where: bonds (distance) C4'-P energy: -68.106 bonds (distance) P-C4' energy: -69.036 flat angles C4'-P-C4' energy: -83.545 flat angles P-C4'-P energy: -59.559 tors. eta vs tors. theta energy: -119.700 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1324.014819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.014819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.125953 (E_RNA) where: Base-Base interactions energy: -935.013 where: short stacking energy: -404.512 Base-Backbone interact. energy: 0.320 local terms energy: -390.432267 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -66.776 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -123.538 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: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1273.631580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.631580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.931968 (E_RNA) where: Base-Base interactions energy: -895.431 where: short stacking energy: -387.013 Base-Backbone interact. energy: 6.097 local terms energy: -384.598455 where: bonds (distance) C4'-P energy: -65.287 bonds (distance) P-C4' energy: -66.917 flat angles C4'-P-C4' energy: -82.809 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -113.191 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: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1231.165248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.165248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.696510 (E_RNA) where: Base-Base interactions energy: -863.168 where: short stacking energy: -372.793 Base-Backbone interact. energy: -2.902 local terms energy: -365.626886 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -77.422 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -107.257 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1108.841877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.841877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.815987 (E_RNA) where: Base-Base interactions energy: -789.794 where: short stacking energy: -325.761 Base-Backbone interact. energy: 2.521 local terms energy: -323.542200 where: bonds (distance) C4'-P energy: -69.009 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -83.541 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1103.900237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.900237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.983487 (E_RNA) where: Base-Base interactions energy: -775.593 where: short stacking energy: -311.296 Base-Backbone interact. energy: 3.139 local terms energy: -332.529453 where: bonds (distance) C4'-P energy: -70.423 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -74.617 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -88.591 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1040.525950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.525950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.635443 (E_RNA) where: Base-Base interactions energy: -740.298 where: short stacking energy: -308.466 Base-Backbone interact. energy: -0.929 local terms energy: -300.407633 where: bonds (distance) C4'-P energy: -65.065 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -73.879 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1452.221238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.221238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.146601 (E_RNA) where: Base-Base interactions energy: -1029.188 where: short stacking energy: -440.447 Base-Backbone interact. energy: -1.035 local terms energy: -422.923520 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -78.082 flat angles C4'-P-C4' energy: -86.416 flat angles P-C4'-P energy: -68.565 tors. eta vs tors. theta energy: -123.959 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: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1414.658126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.658126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.143872 (E_RNA) where: Base-Base interactions energy: -980.363 where: short stacking energy: -429.320 Base-Backbone interact. energy: -1.378 local terms energy: -433.402802 where: bonds (distance) C4'-P energy: -80.127 bonds (distance) P-C4' energy: -77.319 flat angles C4'-P-C4' energy: -84.612 flat angles P-C4'-P energy: -60.873 tors. eta vs tors. theta energy: -130.470 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1368.887740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.887740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.317257 (E_RNA) where: Base-Base interactions energy: -946.531 where: short stacking energy: -399.779 Base-Backbone interact. energy: -1.429 local terms energy: -421.357503 where: bonds (distance) C4'-P energy: -79.859 bonds (distance) P-C4' energy: -80.749 flat angles C4'-P-C4' energy: -85.829 flat angles P-C4'-P energy: -58.514 tors. eta vs tors. theta energy: -116.406 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1352.138104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.138104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.960524 (E_RNA) where: Base-Base interactions energy: -964.971 where: short stacking energy: -421.682 Base-Backbone interact. energy: 0.175 local terms energy: -388.164981 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -66.596 flat angles C4'-P-C4' energy: -82.222 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -124.162 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1316.278504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.278504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.505072 (E_RNA) where: Base-Base interactions energy: -915.484 where: short stacking energy: -406.776 Base-Backbone interact. energy: -0.345 local terms energy: -400.676040 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -79.786 flat angles C4'-P-C4' energy: -86.068 flat angles P-C4'-P energy: -46.281 tors. eta vs tors. theta energy: -121.809 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: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1269.321752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.321752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.937995 (E_RNA) where: Base-Base interactions energy: -890.861 where: short stacking energy: -378.390 Base-Backbone interact. energy: -2.626 local terms energy: -376.450998 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -76.503 flat angles C4'-P-C4' energy: -85.533 flat angles P-C4'-P energy: -53.443 tors. eta vs tors. theta energy: -106.237 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: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1227.837973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.837973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.138777 (E_RNA) where: Base-Base interactions energy: -882.147 where: short stacking energy: -364.521 Base-Backbone interact. energy: -0.664 local terms energy: -345.328337 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -104.505 Dist. restrs. and SS energy: 0.301 (S_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: 297 Temperature: 1.250000 Total energy: -1125.715185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.715185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.451419 (E_RNA) where: Base-Base interactions energy: -791.558 where: short stacking energy: -316.456 Base-Backbone interact. energy: 3.001 local terms energy: -337.894625 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -57.062 tors. eta vs tors. theta energy: -95.192 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: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1055.285800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.285800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.660666 (E_RNA) where: Base-Base interactions energy: -766.212 where: short stacking energy: -316.737 Base-Backbone interact. energy: 3.131 local terms energy: -294.579762 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -71.776 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -75.918 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1005.451171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.451171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.615753 (E_RNA) where: Base-Base interactions energy: -713.780 where: short stacking energy: -297.877 Base-Backbone interact. energy: -2.607 local terms energy: -290.228692 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -78.081 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1451.724438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.724438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.172872 (E_RNA) where: Base-Base interactions energy: -1020.410 where: short stacking energy: -457.224 Base-Backbone interact. energy: -1.718 local terms energy: -430.044973 where: bonds (distance) C4'-P energy: -72.089 bonds (distance) P-C4' energy: -70.950 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -63.762 tors. eta vs tors. theta energy: -136.077 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1407.506289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.506289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.507141 (E_RNA) where: Base-Base interactions energy: -1005.907 where: short stacking energy: -430.531 Base-Backbone interact. energy: -1.024 local terms energy: -401.575492 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -77.003 flat angles C4'-P-C4' energy: -84.475 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -119.762 Dist. restrs. and SS energy: 1.001 (S_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: 298 Temperature: 1.000000 Total energy: -1369.759329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.759329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.531206 (E_RNA) where: Base-Base interactions energy: -968.259 where: short stacking energy: -419.983 Base-Backbone interact. energy: 1.915 local terms energy: -404.186930 where: bonds (distance) C4'-P energy: -70.305 bonds (distance) P-C4' energy: -81.862 flat angles C4'-P-C4' energy: -78.875 flat angles P-C4'-P energy: -52.374 tors. eta vs tors. theta energy: -120.771 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1344.474385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.474385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.131413 (E_RNA) where: Base-Base interactions energy: -942.753 where: short stacking energy: -414.184 Base-Backbone interact. energy: -2.638 local terms energy: -399.740124 where: bonds (distance) C4'-P energy: -65.000 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -87.579 flat angles P-C4'-P energy: -65.076 tors. eta vs tors. theta energy: -116.527 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: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1321.952506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.952506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.782648 (E_RNA) where: Base-Base interactions energy: -933.457 where: short stacking energy: -400.422 Base-Backbone interact. energy: -1.990 local terms energy: -387.335837 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -74.052 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -122.756 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1259.876008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.876008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.857404 (E_RNA) where: Base-Base interactions energy: -897.175 where: short stacking energy: -388.458 Base-Backbone interact. energy: -1.657 local terms energy: -362.025648 where: bonds (distance) C4'-P energy: -64.697 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -79.729 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -116.559 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1226.208710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.208710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.196480 (E_RNA) where: Base-Base interactions energy: -875.413 where: short stacking energy: -368.056 Base-Backbone interact. energy: 0.832 local terms energy: -352.615440 where: bonds (distance) C4'-P energy: -63.953 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -107.749 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1131.837260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.837260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.821524 (E_RNA) where: Base-Base interactions energy: -811.068 where: short stacking energy: -342.256 Base-Backbone interact. energy: 0.472 local terms energy: -322.225291 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -70.796 flat angles P-C4'-P energy: -47.682 tors. eta vs tors. theta energy: -89.838 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1065.504014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.504014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.203212 (E_RNA) where: Base-Base interactions energy: -741.013 where: short stacking energy: -308.304 Base-Backbone interact. energy: 0.558 local terms energy: -325.748475 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -73.607 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -71.393 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: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1012.175331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.175331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.986928 (E_RNA) where: Base-Base interactions energy: -724.114 where: short stacking energy: -288.991 Base-Backbone interact. energy: -0.844 local terms energy: -290.029124 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1434.547908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.547908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.193126 (E_RNA) where: Base-Base interactions energy: -995.329 where: short stacking energy: -443.267 Base-Backbone interact. energy: -0.619 local terms energy: -439.244919 where: bonds (distance) C4'-P energy: -80.818 bonds (distance) P-C4' energy: -78.341 flat angles C4'-P-C4' energy: -89.001 flat angles P-C4'-P energy: -59.763 tors. eta vs tors. theta energy: -131.323 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1399.546775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.546775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.422450 (E_RNA) where: Base-Base interactions energy: -977.784 where: short stacking energy: -438.186 Base-Backbone interact. energy: -3.061 local terms energy: -419.577580 where: bonds (distance) C4'-P energy: -75.281 bonds (distance) P-C4' energy: -76.612 flat angles C4'-P-C4' energy: -85.048 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -127.196 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: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1400.450297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.450297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.258266 (E_RNA) where: Base-Base interactions energy: -982.924 where: short stacking energy: -426.751 Base-Backbone interact. energy: -0.636 local terms energy: -417.698768 where: bonds (distance) C4'-P energy: -70.236 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -93.121 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -124.973 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: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1343.192231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.192231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.949431 (E_RNA) where: Base-Base interactions energy: -947.536 where: short stacking energy: -414.841 Base-Backbone interact. energy: -0.846 local terms energy: -395.567379 where: bonds (distance) C4'-P energy: -71.150 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -84.320 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -128.600 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1322.701574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.701574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.450338 (E_RNA) where: Base-Base interactions energy: -947.417 where: short stacking energy: -406.381 Base-Backbone interact. energy: 0.115 local terms energy: -376.148885 where: bonds (distance) C4'-P energy: -66.968 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -83.815 flat angles P-C4'-P energy: -55.341 tors. eta vs tors. theta energy: -116.437 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1229.712186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.712186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.860901 (E_RNA) where: Base-Base interactions energy: -880.886 where: short stacking energy: -361.018 Base-Backbone interact. energy: -1.552 local terms energy: -348.422718 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -72.933 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -91.210 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1212.264537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.264537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.334759 (E_RNA) where: Base-Base interactions energy: -852.307 where: short stacking energy: -346.420 Base-Backbone interact. energy: -1.517 local terms energy: -359.510590 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -84.462 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -99.100 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1161.121518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.121518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.607936 (E_RNA) where: Base-Base interactions energy: -826.661 where: short stacking energy: -318.049 Base-Backbone interact. energy: 1.062 local terms energy: -337.008378 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -81.105 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1071.471981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.471981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.150253 (E_RNA) where: Base-Base interactions energy: -736.680 where: short stacking energy: -291.578 Base-Backbone interact. energy: -0.257 local terms energy: -336.213154 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -78.484 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1019.624034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.624034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.134844 (E_RNA) where: Base-Base interactions energy: -713.573 where: short stacking energy: -294.712 Base-Backbone interact. energy: -1.479 local terms energy: -307.082817 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -65.863 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -83.063 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1448.109194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.109194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.520926 (E_RNA) where: Base-Base interactions energy: -1011.875 where: short stacking energy: -456.046 Base-Backbone interact. energy: -0.904 local terms energy: -435.741582 where: bonds (distance) C4'-P energy: -74.504 bonds (distance) P-C4' energy: -80.482 flat angles C4'-P-C4' energy: -87.996 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -130.333 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1391.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.758429 (E_RNA) where: Base-Base interactions energy: -974.030 where: short stacking energy: -417.141 Base-Backbone interact. energy: -0.007 local terms energy: -418.722119 where: bonds (distance) C4'-P energy: -79.197 bonds (distance) P-C4' energy: -75.680 flat angles C4'-P-C4' energy: -95.558 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -119.046 Dist. restrs. and SS energy: 0.961 (S_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: 300 Temperature: 1.000000 Total energy: -1401.801147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.801147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.154023 (E_RNA) where: Base-Base interactions energy: -994.177 where: short stacking energy: -424.669 Base-Backbone interact. energy: -0.358 local terms energy: -407.619374 where: bonds (distance) C4'-P energy: -70.361 bonds (distance) P-C4' energy: -74.939 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -124.563 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: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1338.601034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.601034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.475514 (E_RNA) where: Base-Base interactions energy: -945.071 where: short stacking energy: -409.380 Base-Backbone interact. energy: -0.204 local terms energy: -394.200717 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -90.549 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -115.154 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: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1335.041582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.041582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.820512 (E_RNA) where: Base-Base interactions energy: -952.812 where: short stacking energy: -402.739 Base-Backbone interact. energy: -0.297 local terms energy: -382.711397 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -77.870 flat angles C4'-P-C4' energy: -87.152 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -115.124 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1216.471803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.471803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.038234 (E_RNA) where: Base-Base interactions energy: -876.849 where: short stacking energy: -359.558 Base-Backbone interact. energy: -2.543 local terms energy: -337.646643 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -94.857 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: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1171.162310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.162310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.578883 (E_RNA) where: Base-Base interactions energy: -800.831 where: short stacking energy: -338.314 Base-Backbone interact. energy: -2.006 local terms energy: -369.742136 where: bonds (distance) C4'-P energy: -66.146 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -102.128 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1200.388028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.388028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.008203 (E_RNA) where: Base-Base interactions energy: -854.971 where: short stacking energy: -361.021 Base-Backbone interact. energy: -2.270 local terms energy: -343.766958 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -69.725 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -109.445 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: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1059.353274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.353274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.126896 (E_RNA) where: Base-Base interactions energy: -748.591 where: short stacking energy: -296.358 Base-Backbone interact. energy: 0.257 local terms energy: -311.792672 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -67.885 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -73.947 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1072.714139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.714139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.030278 (E_RNA) where: Base-Base interactions energy: -766.385 where: short stacking energy: -301.434 Base-Backbone interact. energy: 0.998 local terms energy: -308.643277 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -84.636 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: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1473.138528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.138528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.341293 (E_RNA) where: Base-Base interactions energy: -1025.671 where: short stacking energy: -451.487 Base-Backbone interact. energy: -0.049 local terms energy: -447.620472 where: bonds (distance) C4'-P energy: -78.682 bonds (distance) P-C4' energy: -73.817 flat angles C4'-P-C4' energy: -98.501 flat angles P-C4'-P energy: -66.647 tors. eta vs tors. theta energy: -129.974 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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1384.705636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.705636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.331634 (E_RNA) where: Base-Base interactions energy: -973.068 where: short stacking energy: -400.623 Base-Backbone interact. energy: 0.192 local terms energy: -412.455477 where: bonds (distance) C4'-P energy: -64.899 bonds (distance) P-C4' energy: -82.000 flat angles C4'-P-C4' energy: -85.997 flat angles P-C4'-P energy: -64.896 tors. eta vs tors. theta energy: -114.663 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1362.482868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.482868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.142668 (E_RNA) where: Base-Base interactions energy: -968.531 where: short stacking energy: -405.181 Base-Backbone interact. energy: -0.644 local terms energy: -393.967573 where: bonds (distance) C4'-P energy: -71.458 bonds (distance) P-C4' energy: -73.202 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -109.335 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1362.210131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.210131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.917193 (E_RNA) where: Base-Base interactions energy: -949.050 where: short stacking energy: -411.363 Base-Backbone interact. energy: -2.839 local terms energy: -411.027852 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -78.006 flat angles C4'-P-C4' energy: -83.153 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: -125.460 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1302.315055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.315055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.636926 (E_RNA) where: Base-Base interactions energy: -920.264 where: short stacking energy: -384.683 Base-Backbone interact. energy: 0.106 local terms energy: -382.479622 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -73.933 flat angles C4'-P-C4' energy: -79.424 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -115.077 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1219.287001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.287001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.827545 (E_RNA) where: Base-Base interactions energy: -874.441 where: short stacking energy: -346.502 Base-Backbone interact. energy: -0.188 local terms energy: -345.198663 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -67.438 flat angles C4'-P-C4' energy: -75.006 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -94.100 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1164.704052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.704052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.279080 (E_RNA) where: Base-Base interactions energy: -814.679 where: short stacking energy: -349.292 Base-Backbone interact. energy: -1.254 local terms energy: -350.345510 where: bonds (distance) C4'-P energy: -72.957 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -80.804 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -97.011 Dist. restrs. and SS energy: 1.575 (S_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: 301 Temperature: 1.250000 Total energy: -1167.922637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.922637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.263229 (E_RNA) where: Base-Base interactions energy: -834.510 where: short stacking energy: -361.109 Base-Backbone interact. energy: 0.530 local terms energy: -335.283746 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -76.921 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -106.789 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: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1126.337585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.337585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.315180 (E_RNA) where: Base-Base interactions energy: -812.984 where: short stacking energy: -342.464 Base-Backbone interact. energy: -1.647 local terms energy: -312.683544 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -87.613 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: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1101.781673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.781673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.796135 (E_RNA) where: Base-Base interactions energy: -801.387 where: short stacking energy: -313.151 Base-Backbone interact. energy: 1.644 local terms energy: -305.052857 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -91.467 Dist. restrs. and SS energy: 3.014 (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: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1455.439531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.439531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.027151 (E_RNA) where: Base-Base interactions energy: -1022.358 where: short stacking energy: -451.641 Base-Backbone interact. energy: -0.972 local terms energy: -432.697656 where: bonds (distance) C4'-P energy: -62.736 bonds (distance) P-C4' energy: -84.376 flat angles C4'-P-C4' energy: -92.241 flat angles P-C4'-P energy: -65.136 tors. eta vs tors. theta energy: -128.209 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: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1408.616532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.616532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.807862 (E_RNA) where: Base-Base interactions energy: -979.194 where: short stacking energy: -409.541 Base-Backbone interact. energy: -0.816 local terms energy: -428.797390 where: bonds (distance) C4'-P energy: -76.625 bonds (distance) P-C4' energy: -85.663 flat angles C4'-P-C4' energy: -89.030 flat angles P-C4'-P energy: -58.708 tors. eta vs tors. theta energy: -118.772 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1373.850783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.850783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.771270 (E_RNA) where: Base-Base interactions energy: -960.628 where: short stacking energy: -410.470 Base-Backbone interact. energy: -2.094 local terms energy: -412.049345 where: bonds (distance) C4'-P energy: -69.239 bonds (distance) P-C4' energy: -71.144 flat angles C4'-P-C4' energy: -90.890 flat angles P-C4'-P energy: -56.738 tors. eta vs tors. theta energy: -124.039 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: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1313.554809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.554809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.011462 (E_RNA) where: Base-Base interactions energy: -929.211 where: short stacking energy: -408.531 Base-Backbone interact. energy: 1.184 local terms energy: -386.984950 where: bonds (distance) C4'-P energy: -68.037 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -86.322 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -113.955 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: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1266.816024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.816024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.998247 (E_RNA) where: Base-Base interactions energy: -898.621 where: short stacking energy: -389.698 Base-Backbone interact. energy: 2.243 local terms energy: -371.620317 where: bonds (distance) C4'-P energy: -62.233 bonds (distance) P-C4' energy: -63.971 flat angles C4'-P-C4' energy: -80.982 flat angles P-C4'-P energy: -57.039 tors. eta vs tors. theta energy: -107.395 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1250.148071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.148071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.164755 (E_RNA) where: Base-Base interactions energy: -874.068 where: short stacking energy: -387.693 Base-Backbone interact. energy: 4.062 local terms energy: -381.159083 where: bonds (distance) C4'-P energy: -77.369 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -73.171 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -111.884 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1228.497847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.497847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.304731 (E_RNA) where: Base-Base interactions energy: -867.468 where: short stacking energy: -365.606 Base-Backbone interact. energy: -1.624 local terms energy: -360.213411 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -68.723 flat angles C4'-P-C4' energy: -86.120 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -105.025 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1167.370005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.370005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.339721 (E_RNA) where: Base-Base interactions energy: -824.951 where: short stacking energy: -337.752 Base-Backbone interact. energy: -0.977 local terms energy: -342.411750 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -74.995 flat angles C4'-P-C4' energy: -73.472 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -91.679 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: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1130.415404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.415404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.193075 (E_RNA) where: Base-Base interactions energy: -809.591 where: short stacking energy: -329.621 Base-Backbone interact. energy: -0.745 local terms energy: -320.857564 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -82.682 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -86.443 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: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -976.679680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.679680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.863822 (E_RNA) where: Base-Base interactions energy: -667.184 where: short stacking energy: -271.105 Base-Backbone interact. energy: 3.456 local terms energy: -319.136209 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -77.869 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 6.184 (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: 303 Temperature: 0.900000 Total energy: -1464.155282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.155282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.622901 (E_RNA) where: Base-Base interactions energy: -1028.111 where: short stacking energy: -443.938 Base-Backbone interact. energy: -2.578 local terms energy: -433.933779 where: bonds (distance) C4'-P energy: -76.742 bonds (distance) P-C4' energy: -82.015 flat angles C4'-P-C4' energy: -92.251 flat angles P-C4'-P energy: -52.027 tors. eta vs tors. theta energy: -130.898 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1406.286960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.286960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.667971 (E_RNA) where: Base-Base interactions energy: -976.545 where: short stacking energy: -398.297 Base-Backbone interact. energy: -1.901 local terms energy: -429.222311 where: bonds (distance) C4'-P energy: -67.656 bonds (distance) P-C4' energy: -79.421 flat angles C4'-P-C4' energy: -90.950 flat angles P-C4'-P energy: -65.146 tors. eta vs tors. theta energy: -126.049 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: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1392.258404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.258404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.139033 (E_RNA) where: Base-Base interactions energy: -983.906 where: short stacking energy: -421.384 Base-Backbone interact. energy: -0.836 local terms energy: -408.396573 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -91.951 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -128.278 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1343.672434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.672434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.697915 (E_RNA) where: Base-Base interactions energy: -951.658 where: short stacking energy: -412.960 Base-Backbone interact. energy: -3.038 local terms energy: -390.002483 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -71.029 flat angles C4'-P-C4' energy: -81.360 flat angles P-C4'-P energy: -61.390 tors. eta vs tors. theta energy: -118.459 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: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1271.698043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.698043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.486355 (E_RNA) where: Base-Base interactions energy: -884.098 where: short stacking energy: -370.769 Base-Backbone interact. energy: 0.526 local terms energy: -388.913532 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -73.555 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -112.533 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1253.300052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.300052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.922227 (E_RNA) where: Base-Base interactions energy: -916.576 where: short stacking energy: -364.730 Base-Backbone interact. energy: 1.683 local terms energy: -339.028468 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -81.834 flat angles P-C4'-P energy: -53.748 tors. eta vs tors. theta energy: -100.045 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1235.336219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.336219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.638479 (E_RNA) where: Base-Base interactions energy: -877.133 where: short stacking energy: -393.286 Base-Backbone interact. energy: -1.223 local terms energy: -358.282255 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -75.045 flat angles P-C4'-P energy: -53.101 tors. eta vs tors. theta energy: -109.750 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: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1122.596091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.596091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.740039 (E_RNA) where: Base-Base interactions energy: -793.915 where: short stacking energy: -316.329 Base-Backbone interact. energy: -0.231 local terms energy: -329.594678 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -93.724 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1135.917069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.917069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.619208 (E_RNA) where: Base-Base interactions energy: -796.168 where: short stacking energy: -330.788 Base-Backbone interact. energy: 0.073 local terms energy: -340.524369 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -95.967 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: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -986.953733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.953733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.363269 (E_RNA) where: Base-Base interactions energy: -694.016 where: short stacking energy: -283.865 Base-Backbone interact. energy: 0.925 local terms energy: -298.272108 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -63.805 Dist. restrs. and SS energy: 4.410 (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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1432.783151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.783151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.005571 (E_RNA) where: Base-Base interactions energy: -1005.735 where: short stacking energy: -424.897 Base-Backbone interact. energy: -1.265 local terms energy: -426.005666 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -94.783 flat angles P-C4'-P energy: -60.451 tors. eta vs tors. theta energy: -130.180 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1424.459340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.459340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.774869 (E_RNA) where: Base-Base interactions energy: -982.099 where: short stacking energy: -452.404 Base-Backbone interact. energy: -0.947 local terms energy: -441.728621 where: bonds (distance) C4'-P energy: -77.858 bonds (distance) P-C4' energy: -76.445 flat angles C4'-P-C4' energy: -86.993 flat angles P-C4'-P energy: -68.543 tors. eta vs tors. theta energy: -131.890 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1408.400963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.400963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.878192 (E_RNA) where: Base-Base interactions energy: -1001.765 where: short stacking energy: -424.929 Base-Backbone interact. energy: 4.638 local terms energy: -411.751078 where: bonds (distance) C4'-P energy: -73.075 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -122.561 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1335.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.752003 (E_RNA) where: Base-Base interactions energy: -943.135 where: short stacking energy: -402.449 Base-Backbone interact. energy: -1.340 local terms energy: -392.276946 where: bonds (distance) C4'-P energy: -64.139 bonds (distance) P-C4' energy: -75.959 flat angles C4'-P-C4' energy: -82.395 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -120.537 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1267.172792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.172792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.481548 (E_RNA) where: Base-Base interactions energy: -898.487 where: short stacking energy: -381.853 Base-Backbone interact. energy: -0.512 local terms energy: -368.482082 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -73.751 flat angles C4'-P-C4' energy: -85.372 flat angles P-C4'-P energy: -43.740 tors. eta vs tors. theta energy: -111.211 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1236.045479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.045479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.794767 (E_RNA) where: Base-Base interactions energy: -866.013 where: short stacking energy: -369.526 Base-Backbone interact. energy: -0.414 local terms energy: -370.368413 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -78.550 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -106.730 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1224.770365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.770365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.739944 (E_RNA) where: Base-Base interactions energy: -859.087 where: short stacking energy: -380.862 Base-Backbone interact. energy: -0.400 local terms energy: -366.253356 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -117.204 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1149.179487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.179487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.273901 (E_RNA) where: Base-Base interactions energy: -787.971 where: short stacking energy: -325.587 Base-Backbone interact. energy: -0.949 local terms energy: -360.353365 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -68.269 flat angles C4'-P-C4' energy: -71.327 flat angles P-C4'-P energy: -56.665 tors. eta vs tors. theta energy: -96.725 Dist. restrs. and SS energy: 0.094 (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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1103.405341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.405341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.675955 (E_RNA) where: Base-Base interactions energy: -789.649 where: short stacking energy: -340.864 Base-Backbone interact. energy: -1.169 local terms energy: -314.858635 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -72.360 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -84.760 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1047.133368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.133368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.809195 (E_RNA) where: Base-Base interactions energy: -758.098 where: short stacking energy: -307.851 Base-Backbone interact. energy: 1.399 local terms energy: -294.110977 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -69.874 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -76.436 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1432.324069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.324069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.493399 (E_RNA) where: Base-Base interactions energy: -1011.006 where: short stacking energy: -445.876 Base-Backbone interact. energy: -4.084 local terms energy: -417.403678 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -76.003 flat angles C4'-P-C4' energy: -86.404 flat angles P-C4'-P energy: -59.906 tors. eta vs tors. theta energy: -131.895 Dist. restrs. and SS energy: 0.169 (S_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: 305 Temperature: 0.950000 Total energy: -1448.796119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.796119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.956725 (E_RNA) where: Base-Base interactions energy: -1019.094 where: short stacking energy: -440.628 Base-Backbone interact. energy: -1.820 local terms energy: -428.042635 where: bonds (distance) C4'-P energy: -72.470 bonds (distance) P-C4' energy: -84.980 flat angles C4'-P-C4' energy: -84.285 flat angles P-C4'-P energy: -61.343 tors. eta vs tors. theta energy: -124.964 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1388.370161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.370161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.983936 (E_RNA) where: Base-Base interactions energy: -969.060 where: short stacking energy: -432.586 Base-Backbone interact. energy: -2.392 local terms energy: -417.531194 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -79.280 flat angles C4'-P-C4' energy: -86.155 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -123.900 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: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1339.415516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.415516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.843686 (E_RNA) where: Base-Base interactions energy: -944.078 where: short stacking energy: -387.225 Base-Backbone interact. energy: 0.470 local terms energy: -396.235418 where: bonds (distance) C4'-P energy: -74.669 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -84.751 flat angles P-C4'-P energy: -54.629 tors. eta vs tors. theta energy: -110.132 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1293.362708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.362708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.081271 (E_RNA) where: Base-Base interactions energy: -913.957 where: short stacking energy: -382.511 Base-Backbone interact. energy: 0.306 local terms energy: -380.430246 where: bonds (distance) C4'-P energy: -66.186 bonds (distance) P-C4' energy: -67.658 flat angles C4'-P-C4' energy: -78.868 flat angles P-C4'-P energy: -60.597 tors. eta vs tors. theta energy: -107.122 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: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1257.265340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.265340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.210802 (E_RNA) where: Base-Base interactions energy: -899.693 where: short stacking energy: -392.144 Base-Backbone interact. energy: -1.752 local terms energy: -356.765119 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -79.153 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -101.690 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: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1168.192461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.192461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.448237 (E_RNA) where: Base-Base interactions energy: -816.026 where: short stacking energy: -354.433 Base-Backbone interact. energy: -3.088 local terms energy: -350.334199 where: bonds (distance) C4'-P energy: -67.498 bonds (distance) P-C4' energy: -62.718 flat angles C4'-P-C4' energy: -71.628 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -102.888 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: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1186.292487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.292487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.654848 (E_RNA) where: Base-Base interactions energy: -837.258 where: short stacking energy: -357.033 Base-Backbone interact. energy: 1.023 local terms energy: -351.420318 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -77.527 flat angles P-C4'-P energy: -45.561 tors. eta vs tors. theta energy: -109.062 Dist. restrs. and SS energy: 1.362 (S_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: 305 Temperature: 1.300000 Total energy: -1147.499872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.499872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.856755 (E_RNA) where: Base-Base interactions energy: -825.484 where: short stacking energy: -352.342 Base-Backbone interact. energy: -2.324 local terms energy: -321.048390 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -98.902 Dist. restrs. and SS energy: 1.357 (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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1033.050366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.050366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.039784 (E_RNA) where: Base-Base interactions energy: -740.879 where: short stacking energy: -296.035 Base-Backbone interact. energy: 1.377 local terms energy: -302.538118 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -84.493 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1460.445344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.445344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.183613 (E_RNA) where: Base-Base interactions energy: -1013.172 where: short stacking energy: -421.588 Base-Backbone interact. energy: -2.872 local terms energy: -445.139746 where: bonds (distance) C4'-P energy: -80.436 bonds (distance) P-C4' energy: -76.274 flat angles C4'-P-C4' energy: -94.422 flat angles P-C4'-P energy: -64.918 tors. eta vs tors. theta energy: -129.090 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1430.960735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.960735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.265695 (E_RNA) where: Base-Base interactions energy: -1000.918 where: short stacking energy: -429.488 Base-Backbone interact. energy: -1.485 local terms energy: -428.863182 where: bonds (distance) C4'-P energy: -78.579 bonds (distance) P-C4' energy: -75.500 flat angles C4'-P-C4' energy: -92.784 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -127.281 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1393.777224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.777224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.698287 (E_RNA) where: Base-Base interactions energy: -964.296 where: short stacking energy: -421.472 Base-Backbone interact. energy: -0.301 local terms energy: -430.100803 where: bonds (distance) C4'-P energy: -75.759 bonds (distance) P-C4' energy: -68.979 flat angles C4'-P-C4' energy: -92.364 flat angles P-C4'-P energy: -63.233 tors. eta vs tors. theta energy: -129.766 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1341.874644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.874644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.527981 (E_RNA) where: Base-Base interactions energy: -957.932 where: short stacking energy: -400.696 Base-Backbone interact. energy: 1.979 local terms energy: -387.574375 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -82.089 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -119.780 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: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1296.169703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.169703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.923182 (E_RNA) where: Base-Base interactions energy: -932.563 where: short stacking energy: -402.172 Base-Backbone interact. energy: -0.132 local terms energy: -364.228240 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -86.897 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: -115.703 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: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1238.450212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.450212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.143747 (E_RNA) where: Base-Base interactions energy: -866.403 where: short stacking energy: -367.332 Base-Backbone interact. energy: 1.330 local terms energy: -374.070483 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -72.045 flat angles C4'-P-C4' energy: -86.265 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -109.739 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1216.690992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.690992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.151149 (E_RNA) where: Base-Base interactions energy: -886.386 where: short stacking energy: -373.589 Base-Backbone interact. energy: -2.210 local terms energy: -328.555603 where: bonds (distance) C4'-P energy: -59.647 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -70.726 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -96.971 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1143.478035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.478035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.476175 (E_RNA) where: Base-Base interactions energy: -805.430 where: short stacking energy: -340.353 Base-Backbone interact. energy: 0.096 local terms energy: -339.141602 where: bonds (distance) C4'-P energy: -62.166 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -76.182 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -95.003 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1143.990718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.990718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.047063 (E_RNA) where: Base-Base interactions energy: -825.948 where: short stacking energy: -335.465 Base-Backbone interact. energy: 2.339 local terms energy: -321.437867 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -87.903 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: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1030.006367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.006367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.456461 (E_RNA) where: Base-Base interactions energy: -721.663 where: short stacking energy: -302.165 Base-Backbone interact. energy: -3.481 local terms energy: -309.311686 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -70.835 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: 4.450 (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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1471.077425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.077425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.408785 (E_RNA) where: Base-Base interactions energy: -1035.895 where: short stacking energy: -439.928 Base-Backbone interact. energy: 1.806 local terms energy: -437.319895 where: bonds (distance) C4'-P energy: -80.835 bonds (distance) P-C4' energy: -76.013 flat angles C4'-P-C4' energy: -85.202 flat angles P-C4'-P energy: -63.848 tors. eta vs tors. theta energy: -131.422 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1420.476774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.476774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.397101 (E_RNA) where: Base-Base interactions energy: -984.220 where: short stacking energy: -431.973 Base-Backbone interact. energy: 0.669 local terms energy: -437.845712 where: bonds (distance) C4'-P energy: -60.930 bonds (distance) P-C4' energy: -84.495 flat angles C4'-P-C4' energy: -93.790 flat angles P-C4'-P energy: -66.577 tors. eta vs tors. theta energy: -132.055 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: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1373.531339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.968526 (E_RNA) where: Base-Base interactions energy: -986.819 where: short stacking energy: -400.289 Base-Backbone interact. energy: -2.035 local terms energy: -385.114373 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -88.560 flat angles P-C4'-P energy: -61.064 tors. eta vs tors. theta energy: -111.428 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1353.912745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.912745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.374756 (E_RNA) where: Base-Base interactions energy: -951.221 where: short stacking energy: -404.482 Base-Backbone interact. energy: -0.878 local terms energy: -402.275556 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -71.100 flat angles C4'-P-C4' energy: -85.377 flat angles P-C4'-P energy: -55.762 tors. eta vs tors. theta energy: -121.317 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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1307.500529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.500529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.959101 (E_RNA) where: Base-Base interactions energy: -928.539 where: short stacking energy: -395.462 Base-Backbone interact. energy: -1.273 local terms energy: -378.146873 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -68.891 flat angles C4'-P-C4' energy: -82.803 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -113.082 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1245.973565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.973565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.353923 (E_RNA) where: Base-Base interactions energy: -879.137 where: short stacking energy: -371.966 Base-Backbone interact. energy: 0.482 local terms energy: -368.698869 where: bonds (distance) C4'-P energy: -63.215 bonds (distance) P-C4' energy: -67.678 flat angles C4'-P-C4' energy: -82.551 flat angles P-C4'-P energy: -50.233 tors. eta vs tors. theta energy: -105.022 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1221.523117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.523117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.863344 (E_RNA) where: Base-Base interactions energy: -865.007 where: short stacking energy: -361.334 Base-Backbone interact. energy: 1.647 local terms energy: -358.503946 where: bonds (distance) C4'-P energy: -62.632 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -76.004 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -102.934 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1200.442689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.442689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.352004 (E_RNA) where: Base-Base interactions energy: -859.230 where: short stacking energy: -364.154 Base-Backbone interact. energy: -1.289 local terms energy: -341.833119 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -52.460 tors. eta vs tors. theta energy: -99.893 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: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1115.866626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.866626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.631025 (E_RNA) where: Base-Base interactions energy: -795.825 where: short stacking energy: -325.010 Base-Backbone interact. energy: 0.687 local terms energy: -321.493204 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -65.719 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -86.420 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: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1057.289120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.289120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.622489 (E_RNA) where: Base-Base interactions energy: -746.635 where: short stacking energy: -298.816 Base-Backbone interact. energy: -2.282 local terms energy: -311.705081 where: bonds (distance) C4'-P energy: -59.879 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -88.631 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1460.222944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.222944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.970280 (E_RNA) where: Base-Base interactions energy: -1036.394 where: short stacking energy: -449.731 Base-Backbone interact. energy: -2.421 local terms energy: -422.155372 where: bonds (distance) C4'-P energy: -75.623 bonds (distance) P-C4' energy: -65.543 flat angles C4'-P-C4' energy: -88.264 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -128.624 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1426.635420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.635420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.490197 (E_RNA) where: Base-Base interactions energy: -986.280 where: short stacking energy: -432.811 Base-Backbone interact. energy: -0.681 local terms energy: -440.529122 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -78.139 flat angles C4'-P-C4' energy: -92.904 flat angles P-C4'-P energy: -72.040 tors. eta vs tors. theta energy: -132.726 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1353.478066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.478066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.089544 (E_RNA) where: Base-Base interactions energy: -935.591 where: short stacking energy: -398.345 Base-Backbone interact. energy: -1.111 local terms energy: -417.388144 where: bonds (distance) C4'-P energy: -87.016 bonds (distance) P-C4' energy: -72.886 flat angles C4'-P-C4' energy: -76.250 flat angles P-C4'-P energy: -64.781 tors. eta vs tors. theta energy: -116.454 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: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1361.930711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.930711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.282732 (E_RNA) where: Base-Base interactions energy: -969.332 where: short stacking energy: -392.337 Base-Backbone interact. energy: -0.474 local terms energy: -392.476718 where: bonds (distance) C4'-P energy: -66.729 bonds (distance) P-C4' energy: -73.594 flat angles C4'-P-C4' energy: -76.315 flat angles P-C4'-P energy: -58.708 tors. eta vs tors. theta energy: -117.131 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: 308 Temperature: 1.100000 Total energy: -1277.451637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.451637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.835476 (E_RNA) where: Base-Base interactions energy: -905.503 where: short stacking energy: -383.393 Base-Backbone interact. energy: 1.644 local terms energy: -373.976766 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -115.880 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1263.538279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.538279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.947198 (E_RNA) where: Base-Base interactions energy: -899.483 where: short stacking energy: -376.589 Base-Backbone interact. energy: 0.968 local terms energy: -365.432144 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -74.847 flat angles P-C4'-P energy: -59.578 tors. eta vs tors. theta energy: -105.944 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: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1221.534850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.534850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.042973 (E_RNA) where: Base-Base interactions energy: -853.911 where: short stacking energy: -353.731 Base-Backbone interact. energy: 5.637 local terms energy: -373.769269 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -77.998 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -103.659 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: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1181.968278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.968278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.863912 (E_RNA) where: Base-Base interactions energy: -848.746 where: short stacking energy: -340.449 Base-Backbone interact. energy: -0.848 local terms energy: -333.270198 where: bonds (distance) C4'-P energy: -63.900 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -96.624 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1086.495462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.495462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.020027 (E_RNA) where: Base-Base interactions energy: -764.267 where: short stacking energy: -313.836 Base-Backbone interact. energy: 0.674 local terms energy: -323.426653 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -59.771 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -54.786 tors. eta vs tors. theta energy: -97.199 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -988.272097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.272097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.952083 (E_RNA) where: Base-Base interactions energy: -696.501 where: short stacking energy: -275.549 Base-Backbone interact. energy: -0.287 local terms energy: -293.163768 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -50.025 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 1.680 (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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1446.741787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.741787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.029781 (E_RNA) where: Base-Base interactions energy: -1018.640 where: short stacking energy: -431.118 Base-Backbone interact. energy: -0.647 local terms energy: -427.742999 where: bonds (distance) C4'-P energy: -69.030 bonds (distance) P-C4' energy: -83.392 flat angles C4'-P-C4' energy: -90.952 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -122.823 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1434.135060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.135060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.582563 (E_RNA) where: Base-Base interactions energy: -1007.790 where: short stacking energy: -458.800 Base-Backbone interact. energy: 0.152 local terms energy: -426.944576 where: bonds (distance) C4'-P energy: -74.496 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -92.378 flat angles P-C4'-P energy: -55.638 tors. eta vs tors. theta energy: -133.716 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1352.270730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.270730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.659217 (E_RNA) where: Base-Base interactions energy: -987.100 where: short stacking energy: -403.802 Base-Backbone interact. energy: -0.380 local terms energy: -365.179089 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -52.626 tors. eta vs tors. theta energy: -111.094 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1363.374212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.374212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.745166 (E_RNA) where: Base-Base interactions energy: -976.141 where: short stacking energy: -412.298 Base-Backbone interact. energy: -3.977 local terms energy: -383.627371 where: bonds (distance) C4'-P energy: -64.352 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -75.599 flat angles P-C4'-P energy: -58.681 tors. eta vs tors. theta energy: -123.209 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: 309 Temperature: 1.100000 Total energy: -1275.213636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.213636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.832720 (E_RNA) where: Base-Base interactions energy: -898.900 where: short stacking energy: -362.148 Base-Backbone interact. energy: -0.533 local terms energy: -376.399229 where: bonds (distance) C4'-P energy: -72.560 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -81.823 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -98.159 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1242.678597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.678597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.103300 (E_RNA) where: Base-Base interactions energy: -882.515 where: short stacking energy: -379.712 Base-Backbone interact. energy: 0.554 local terms energy: -361.141663 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -79.074 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -103.183 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: 309 Temperature: 1.200000 Total energy: -1213.417774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.417774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.099755 (E_RNA) where: Base-Base interactions energy: -866.157 where: short stacking energy: -346.647 Base-Backbone interact. energy: -0.163 local terms energy: -347.779292 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -68.482 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -103.120 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1187.597171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.597171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.003852 (E_RNA) where: Base-Base interactions energy: -852.929 where: short stacking energy: -346.424 Base-Backbone interact. energy: -0.058 local terms energy: -335.016275 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -78.027 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -103.198 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: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1063.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.504863 (E_RNA) where: Base-Base interactions energy: -751.769 where: short stacking energy: -317.040 Base-Backbone interact. energy: -1.303 local terms energy: -311.432695 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -72.824 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -90.805 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1046.872159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.872159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.122568 (E_RNA) where: Base-Base interactions energy: -717.662 where: short stacking energy: -309.434 Base-Backbone interact. energy: -1.469 local terms energy: -329.990881 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -74.343 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -92.898 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1460.482490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.482490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.007470 (E_RNA) where: Base-Base interactions energy: -1033.932 where: short stacking energy: -425.547 Base-Backbone interact. energy: -0.625 local terms energy: -426.450006 where: bonds (distance) C4'-P energy: -77.442 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -86.691 flat angles P-C4'-P energy: -60.127 tors. eta vs tors. theta energy: -128.478 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1414.162356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.162356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.655001 (E_RNA) where: Base-Base interactions energy: -976.491 where: short stacking energy: -428.120 Base-Backbone interact. energy: -0.342 local terms energy: -437.822204 where: bonds (distance) C4'-P energy: -75.382 bonds (distance) P-C4' energy: -79.382 flat angles C4'-P-C4' energy: -93.037 flat angles P-C4'-P energy: -61.082 tors. eta vs tors. theta energy: -128.939 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1364.455238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.455238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.426842 (E_RNA) where: Base-Base interactions energy: -972.954 where: short stacking energy: -401.572 Base-Backbone interact. energy: -3.174 local terms energy: -389.299697 where: bonds (distance) C4'-P energy: -63.451 bonds (distance) P-C4' energy: -79.879 flat angles C4'-P-C4' energy: -82.791 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -117.534 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1379.524010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.524010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.218345 (E_RNA) where: Base-Base interactions energy: -976.759 where: short stacking energy: -420.886 Base-Backbone interact. energy: -0.853 local terms energy: -402.606204 where: bonds (distance) C4'-P energy: -72.984 bonds (distance) P-C4' energy: -67.162 flat angles C4'-P-C4' energy: -80.959 flat angles P-C4'-P energy: -60.255 tors. eta vs tors. theta energy: -121.246 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: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1272.648757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.648757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.534414 (E_RNA) where: Base-Base interactions energy: -899.760 where: short stacking energy: -371.517 Base-Backbone interact. energy: 2.157 local terms energy: -375.931477 where: bonds (distance) C4'-P energy: -63.469 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -86.178 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -100.672 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1234.661715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.661715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.069086 (E_RNA) where: Base-Base interactions energy: -867.131 where: short stacking energy: -371.736 Base-Backbone interact. energy: 0.561 local terms energy: -368.499012 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -70.742 flat angles C4'-P-C4' energy: -85.707 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -103.273 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1189.310926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.310926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.856211 (E_RNA) where: Base-Base interactions energy: -832.558 where: short stacking energy: -330.684 Base-Backbone interact. energy: -1.387 local terms energy: -355.910967 where: bonds (distance) C4'-P energy: -68.140 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -80.451 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -91.928 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1161.301073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.301073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.738770 (E_RNA) where: Base-Base interactions energy: -819.847 where: short stacking energy: -323.840 Base-Backbone interact. energy: 2.462 local terms energy: -344.354199 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -65.698 flat angles C4'-P-C4' energy: -74.162 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -99.687 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1108.255421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.231650 (E_RNA) where: Base-Base interactions energy: -766.292 where: short stacking energy: -314.173 Base-Backbone interact. energy: 0.370 local terms energy: -348.310089 where: bonds (distance) C4'-P energy: -71.946 bonds (distance) P-C4' energy: -70.992 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -49.228 tors. eta vs tors. theta energy: -91.520 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. 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: -990.209657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.209657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.031709 (E_RNA) where: Base-Base interactions energy: -696.902 where: short stacking energy: -281.525 Base-Backbone interact. energy: -0.245 local terms energy: -293.884117 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -66.270 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -67.036 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: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1453.349188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.349188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.986789 (E_RNA) where: Base-Base interactions energy: -1019.348 where: short stacking energy: -412.601 Base-Backbone interact. energy: -1.308 local terms energy: -433.330723 where: bonds (distance) C4'-P energy: -76.595 bonds (distance) P-C4' energy: -82.319 flat angles C4'-P-C4' energy: -83.944 flat angles P-C4'-P energy: -65.011 tors. eta vs tors. theta energy: -125.461 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1393.516306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.516306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.947263 (E_RNA) where: Base-Base interactions energy: -963.711 where: short stacking energy: -417.631 Base-Backbone interact. energy: -0.807 local terms energy: -429.429082 where: bonds (distance) C4'-P energy: -76.499 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -96.385 flat angles P-C4'-P energy: -60.049 tors. eta vs tors. theta energy: -118.470 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1399.910281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.910281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.173383 (E_RNA) where: Base-Base interactions energy: -978.050 where: short stacking energy: -425.542 Base-Backbone interact. energy: -0.908 local terms energy: -421.215385 where: bonds (distance) C4'-P energy: -72.116 bonds (distance) P-C4' energy: -81.411 flat angles C4'-P-C4' energy: -85.877 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -123.156 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: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1337.439736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.439736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.721527 (E_RNA) where: Base-Base interactions energy: -933.487 where: short stacking energy: -400.181 Base-Backbone interact. energy: -2.593 local terms energy: -402.641671 where: bonds (distance) C4'-P energy: -74.247 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -81.726 flat angles P-C4'-P energy: -63.204 tors. eta vs tors. theta energy: -108.321 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1284.055704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.055704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.455935 (E_RNA) where: Base-Base interactions energy: -910.195 where: short stacking energy: -370.397 Base-Backbone interact. energy: -1.501 local terms energy: -373.760652 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -77.306 flat angles C4'-P-C4' energy: -77.611 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -112.217 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: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1269.055458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.055458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.781165 (E_RNA) where: Base-Base interactions energy: -909.761 where: short stacking energy: -379.199 Base-Backbone interact. energy: -1.953 local terms energy: -358.066985 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -75.481 flat angles P-C4'-P energy: -56.894 tors. eta vs tors. theta energy: -118.445 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: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1208.644452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.644452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.081813 (E_RNA) where: Base-Base interactions energy: -862.500 where: short stacking energy: -350.450 Base-Backbone interact. energy: -1.376 local terms energy: -346.205702 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -83.686 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -93.625 Dist. restrs. and SS energy: 1.437 (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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1143.398441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.398441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.085031 (E_RNA) where: Base-Base interactions energy: -824.706 where: short stacking energy: -328.551 Base-Backbone interact. energy: 0.675 local terms energy: -320.054080 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -99.192 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1087.724878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.724878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.255285 (E_RNA) where: Base-Base interactions energy: -773.857 where: short stacking energy: -310.742 Base-Backbone interact. energy: 1.998 local terms energy: -323.395848 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -74.071 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -82.585 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. 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: -965.452548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.452548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.685986 (E_RNA) where: Base-Base interactions energy: -666.957 where: short stacking energy: -264.775 Base-Backbone interact. energy: -0.142 local terms energy: -299.587163 where: bonds (distance) C4'-P energy: -68.169 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -67.020 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1455.073647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.073647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.501961 (E_RNA) where: Base-Base interactions energy: -1031.795 where: short stacking energy: -426.242 Base-Backbone interact. energy: -1.918 local terms energy: -421.789083 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -77.392 flat angles C4'-P-C4' energy: -86.810 flat angles P-C4'-P energy: -64.158 tors. eta vs tors. theta energy: -127.191 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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1412.264385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.264385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.743456 (E_RNA) where: Base-Base interactions energy: -998.609 where: short stacking energy: -428.185 Base-Backbone interact. energy: -1.340 local terms energy: -412.794660 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -68.884 flat angles C4'-P-C4' energy: -92.285 flat angles P-C4'-P energy: -58.549 tors. eta vs tors. theta energy: -127.661 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1402.661286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.661286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.182024 (E_RNA) where: Base-Base interactions energy: -996.476 where: short stacking energy: -441.270 Base-Backbone interact. energy: -2.306 local terms energy: -404.399768 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -68.640 flat angles C4'-P-C4' energy: -80.933 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -133.232 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1339.171637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.171637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.685035 (E_RNA) where: Base-Base interactions energy: -941.039 where: short stacking energy: -401.277 Base-Backbone interact. energy: -0.227 local terms energy: -398.418809 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -76.367 flat angles C4'-P-C4' energy: -78.872 flat angles P-C4'-P energy: -63.595 tors. eta vs tors. theta energy: -121.831 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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1303.235229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.235229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.952492 (E_RNA) where: Base-Base interactions energy: -935.090 where: short stacking energy: -409.484 Base-Backbone interact. energy: -1.270 local terms energy: -367.592634 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -78.532 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -124.754 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1252.818229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.818229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.168636 (E_RNA) where: Base-Base interactions energy: -872.862 where: short stacking energy: -372.768 Base-Backbone interact. energy: -1.864 local terms energy: -379.442601 where: bonds (distance) C4'-P energy: -65.966 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -90.999 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -101.962 Dist. restrs. and SS energy: 1.350 (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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1215.707460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.707460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.187139 (E_RNA) where: Base-Base interactions energy: -874.209 where: short stacking energy: -348.426 Base-Backbone interact. energy: -0.990 local terms energy: -340.988755 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -67.753 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -96.173 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1150.448604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.448604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.432331 (E_RNA) where: Base-Base interactions energy: -802.440 where: short stacking energy: -327.175 Base-Backbone interact. energy: -1.681 local terms energy: -347.311468 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -49.959 tors. eta vs tors. theta energy: -98.093 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. 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: -1113.779637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.779637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.726394 (E_RNA) where: Base-Base interactions energy: -791.575 where: short stacking energy: -338.673 Base-Backbone interact. energy: -1.013 local terms energy: -326.138489 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -79.628 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -97.476 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. 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: -952.588251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.588251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.463444 (E_RNA) where: Base-Base interactions energy: -673.966 where: short stacking energy: -283.279 Base-Backbone interact. energy: 1.367 local terms energy: -284.864447 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -69.716 Dist. restrs. and SS energy: 4.875 (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: 313 Temperature: 0.900000 Total energy: -1455.308718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.308718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.958535 (E_RNA) where: Base-Base interactions energy: -1020.344 where: short stacking energy: -437.198 Base-Backbone interact. energy: -1.620 local terms energy: -433.994233 where: bonds (distance) C4'-P energy: -79.997 bonds (distance) P-C4' energy: -77.322 flat angles C4'-P-C4' energy: -92.473 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -130.451 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1412.035585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.035585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.735310 (E_RNA) where: Base-Base interactions energy: -993.655 where: short stacking energy: -452.620 Base-Backbone interact. energy: 1.165 local terms energy: -420.245475 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -76.696 flat angles C4'-P-C4' energy: -89.627 flat angles P-C4'-P energy: -54.262 tors. eta vs tors. theta energy: -134.842 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: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1377.403777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.403777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.138962 (E_RNA) where: Base-Base interactions energy: -972.871 where: short stacking energy: -395.689 Base-Backbone interact. energy: 0.139 local terms energy: -405.406209 where: bonds (distance) C4'-P energy: -70.373 bonds (distance) P-C4' energy: -74.132 flat angles C4'-P-C4' energy: -82.839 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -124.591 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1361.370292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.370292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.897650 (E_RNA) where: Base-Base interactions energy: -972.310 where: short stacking energy: -415.467 Base-Backbone interact. energy: -1.930 local terms energy: -387.658000 where: bonds (distance) C4'-P energy: -63.851 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -125.793 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1312.268006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.268006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.000257 (E_RNA) where: Base-Base interactions energy: -923.854 where: short stacking energy: -390.663 Base-Backbone interact. energy: 0.124 local terms energy: -389.271106 where: bonds (distance) C4'-P energy: -74.289 bonds (distance) P-C4' energy: -69.619 flat angles C4'-P-C4' energy: -77.672 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -111.102 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1293.367953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.367953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.705543 (E_RNA) where: Base-Base interactions energy: -923.351 where: short stacking energy: -385.914 Base-Backbone interact. energy: -0.070 local terms energy: -370.284274 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -76.607 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -57.035 tors. eta vs tors. theta energy: -108.540 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1199.910608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.910608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.825923 (E_RNA) where: Base-Base interactions energy: -830.060 where: short stacking energy: -366.028 Base-Backbone interact. energy: -0.097 local terms energy: -370.669276 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -73.652 flat angles C4'-P-C4' energy: -73.433 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -100.307 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1160.373390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.373390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.986378 (E_RNA) where: Base-Base interactions energy: -840.103 where: short stacking energy: -350.530 Base-Backbone interact. energy: -0.499 local terms energy: -320.384306 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -70.947 flat angles P-C4'-P energy: -52.377 tors. eta vs tors. theta energy: -97.156 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1126.553679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.553679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.609035 (E_RNA) where: Base-Base interactions energy: -792.339 where: short stacking energy: -320.394 Base-Backbone interact. energy: -2.427 local terms energy: -334.842782 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -63.469 flat angles C4'-P-C4' energy: -76.563 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -87.914 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -934.815439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.815439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.123613 (E_RNA) where: Base-Base interactions energy: -651.349 where: short stacking energy: -257.105 Base-Backbone interact. energy: 0.891 local terms energy: -289.665103 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -73.955 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: 5.308 (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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1462.151102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.151102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.306289 (E_RNA) where: Base-Base interactions energy: -1029.036 where: short stacking energy: -433.287 Base-Backbone interact. energy: -1.561 local terms energy: -431.708697 where: bonds (distance) C4'-P energy: -82.432 bonds (distance) P-C4' energy: -75.135 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -59.137 tors. eta vs tors. theta energy: -127.998 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1431.523225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.066915 (E_RNA) where: Base-Base interactions energy: -1014.567 where: short stacking energy: -456.014 Base-Backbone interact. energy: -1.330 local terms energy: -416.169926 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -74.134 flat angles C4'-P-C4' energy: -95.533 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -130.643 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1369.426006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.426006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.805725 (E_RNA) where: Base-Base interactions energy: -981.062 where: short stacking energy: -414.239 Base-Backbone interact. energy: -2.071 local terms energy: -386.673227 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -74.336 flat angles C4'-P-C4' energy: -79.892 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -117.948 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: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1389.434518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.434518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.088997 (E_RNA) where: Base-Base interactions energy: -983.194 where: short stacking energy: -416.307 Base-Backbone interact. energy: -1.772 local terms energy: -405.123178 where: bonds (distance) C4'-P energy: -61.902 bonds (distance) P-C4' energy: -83.664 flat angles C4'-P-C4' energy: -80.098 flat angles P-C4'-P energy: -59.771 tors. eta vs tors. theta energy: -119.689 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: 314 Temperature: 1.100000 Total energy: -1307.935412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.935412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.202987 (E_RNA) where: Base-Base interactions energy: -942.457 where: short stacking energy: -388.709 Base-Backbone interact. energy: 0.945 local terms energy: -366.690521 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -82.672 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -114.824 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: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1238.115874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.115874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.796807 (E_RNA) where: Base-Base interactions energy: -877.822 where: short stacking energy: -375.768 Base-Backbone interact. energy: -0.289 local terms energy: -360.685097 where: bonds (distance) C4'-P energy: -76.543 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -111.690 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1185.449002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.449002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.402066 (E_RNA) where: Base-Base interactions energy: -855.390 where: short stacking energy: -358.724 Base-Backbone interact. energy: 0.015 local terms energy: -331.027112 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -81.011 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -92.515 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1155.922114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.922114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.242532 (E_RNA) where: Base-Base interactions energy: -813.623 where: short stacking energy: -335.154 Base-Backbone interact. energy: -0.288 local terms energy: -343.330960 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -74.401 flat angles C4'-P-C4' energy: -72.367 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -94.213 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. 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: -1121.504955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.504955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.124523 (E_RNA) where: Base-Base interactions energy: -794.915 where: short stacking energy: -321.107 Base-Backbone interact. energy: -0.915 local terms energy: -328.293924 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -87.811 Dist. restrs. and SS energy: 2.620 (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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -987.562125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.562125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.557519 (E_RNA) where: Base-Base interactions energy: -676.104 where: short stacking energy: -263.536 Base-Backbone interact. energy: 1.995 local terms energy: -314.448681 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -74.564 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -65.389 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: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1442.705015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.705015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.971236 (E_RNA) where: Base-Base interactions energy: -1003.747 where: short stacking energy: -439.855 Base-Backbone interact. energy: -1.481 local terms energy: -437.743829 where: bonds (distance) C4'-P energy: -80.224 bonds (distance) P-C4' energy: -82.343 flat angles C4'-P-C4' energy: -91.007 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -124.551 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: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1419.494082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.494082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.943091 (E_RNA) where: Base-Base interactions energy: -999.675 where: short stacking energy: -452.772 Base-Backbone interact. energy: -1.530 local terms energy: -418.738426 where: bonds (distance) C4'-P energy: -68.284 bonds (distance) P-C4' energy: -72.400 flat angles C4'-P-C4' energy: -80.980 flat angles P-C4'-P energy: -64.519 tors. eta vs tors. theta energy: -132.555 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1344.525686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.525686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.370207 (E_RNA) where: Base-Base interactions energy: -941.266 where: short stacking energy: -401.347 Base-Backbone interact. energy: -2.537 local terms energy: -401.566805 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -78.865 flat angles C4'-P-C4' energy: -84.609 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -109.557 Dist. restrs. and SS energy: 0.845 (S_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: 315 Temperature: 1.050000 Total energy: -1367.561886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.561886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.049496 (E_RNA) where: Base-Base interactions energy: -978.852 where: short stacking energy: -408.803 Base-Backbone interact. energy: -0.475 local terms energy: -388.722093 where: bonds (distance) C4'-P energy: -62.640 bonds (distance) P-C4' energy: -71.058 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -52.152 tors. eta vs tors. theta energy: -124.760 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1295.327204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.327204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.893462 (E_RNA) where: Base-Base interactions energy: -915.796 where: short stacking energy: -380.378 Base-Backbone interact. energy: 0.232 local terms energy: -380.329411 where: bonds (distance) C4'-P energy: -65.867 bonds (distance) P-C4' energy: -75.867 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -112.993 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: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1232.041719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.041719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.533937 (E_RNA) where: Base-Base interactions energy: -866.982 where: short stacking energy: -352.168 Base-Backbone interact. energy: -1.356 local terms energy: -364.196051 where: bonds (distance) C4'-P energy: -70.210 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -74.146 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -99.068 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1214.715397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.715397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.321608 (E_RNA) where: Base-Base interactions energy: -868.132 where: short stacking energy: -360.496 Base-Backbone interact. energy: -0.903 local terms energy: -346.286516 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -75.415 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -95.255 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1148.099520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.099520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.088870 (E_RNA) where: Base-Base interactions energy: -810.283 where: short stacking energy: -343.600 Base-Backbone interact. energy: -0.542 local terms energy: -338.264293 where: bonds (distance) C4'-P energy: -69.827 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -68.962 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -98.780 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: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1127.812314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.812314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.083473 (E_RNA) where: Base-Base interactions energy: -809.821 where: short stacking energy: -326.308 Base-Backbone interact. energy: -0.687 local terms energy: -319.576237 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -74.159 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -94.774 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -989.220577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.220577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.039139 (E_RNA) where: Base-Base interactions energy: -717.287 where: short stacking energy: -285.514 Base-Backbone interact. energy: 5.907 local terms energy: -280.659333 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -63.425 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: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1449.388513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.388513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.192497 (E_RNA) where: Base-Base interactions energy: -1018.899 where: short stacking energy: -438.924 Base-Backbone interact. energy: -0.890 local terms energy: -430.404248 where: bonds (distance) C4'-P energy: -71.119 bonds (distance) P-C4' energy: -81.126 flat angles C4'-P-C4' energy: -86.739 flat angles P-C4'-P energy: -64.464 tors. eta vs tors. theta energy: -126.957 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: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1408.286992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.286992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.561055 (E_RNA) where: Base-Base interactions energy: -983.155 where: short stacking energy: -429.360 Base-Backbone interact. energy: -1.901 local terms energy: -423.504558 where: bonds (distance) C4'-P energy: -81.586 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -128.057 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1401.667538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.667538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.206197 (E_RNA) where: Base-Base interactions energy: -994.148 where: short stacking energy: -433.241 Base-Backbone interact. energy: -3.092 local terms energy: -404.966011 where: bonds (distance) C4'-P energy: -67.153 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -85.294 flat angles P-C4'-P energy: -55.325 tors. eta vs tors. theta energy: -123.099 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1334.613583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.613583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.077545 (E_RNA) where: Base-Base interactions energy: -959.046 where: short stacking energy: -393.272 Base-Backbone interact. energy: -0.557 local terms energy: -375.474557 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -68.704 flat angles C4'-P-C4' energy: -80.797 flat angles P-C4'-P energy: -52.367 tors. eta vs tors. theta energy: -114.414 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1340.659492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.659492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.558494 (E_RNA) where: Base-Base interactions energy: -935.089 where: short stacking energy: -397.143 Base-Backbone interact. energy: -0.323 local terms energy: -406.146986 where: bonds (distance) C4'-P energy: -71.251 bonds (distance) P-C4' energy: -79.954 flat angles C4'-P-C4' energy: -79.331 flat angles P-C4'-P energy: -56.782 tors. eta vs tors. theta energy: -118.828 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1266.540459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.540459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.286519 (E_RNA) where: Base-Base interactions energy: -885.936 where: short stacking energy: -368.797 Base-Backbone interact. energy: 2.593 local terms energy: -383.943138 where: bonds (distance) C4'-P energy: -74.225 bonds (distance) P-C4' energy: -72.456 flat angles C4'-P-C4' energy: -78.786 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -111.008 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: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1196.212704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.212704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.295505 (E_RNA) where: Base-Base interactions energy: -855.552 where: short stacking energy: -351.928 Base-Backbone interact. energy: -0.962 local terms energy: -340.781261 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -63.060 flat angles C4'-P-C4' energy: -78.195 flat angles P-C4'-P energy: -52.405 tors. eta vs tors. theta energy: -94.253 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1125.170658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.170658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.045061 (E_RNA) where: Base-Base interactions energy: -792.668 where: short stacking energy: -328.906 Base-Backbone interact. energy: -2.663 local terms energy: -330.713456 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -82.449 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1115.663108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.663108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.955422 (E_RNA) where: Base-Base interactions energy: -775.433 where: short stacking energy: -317.711 Base-Backbone interact. energy: -0.346 local terms energy: -341.176286 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -74.967 flat angles C4'-P-C4' energy: -76.519 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -79.236 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1009.847450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.847450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.300282 (E_RNA) where: Base-Base interactions energy: -689.937 where: short stacking energy: -268.204 Base-Backbone interact. energy: -1.740 local terms energy: -319.623462 where: bonds (distance) C4'-P energy: -71.343 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1431.305821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.305821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.081999 (E_RNA) where: Base-Base interactions energy: -1008.673 where: short stacking energy: -432.645 Base-Backbone interact. energy: -1.285 local terms energy: -422.123732 where: bonds (distance) C4'-P energy: -64.111 bonds (distance) P-C4' energy: -77.256 flat angles C4'-P-C4' energy: -92.197 flat angles P-C4'-P energy: -59.387 tors. eta vs tors. theta energy: -129.173 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1425.845544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.845544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.181620 (E_RNA) where: Base-Base interactions energy: -993.129 where: short stacking energy: -442.009 Base-Backbone interact. energy: -2.234 local terms energy: -430.818848 where: bonds (distance) C4'-P energy: -72.426 bonds (distance) P-C4' energy: -80.879 flat angles C4'-P-C4' energy: -82.139 flat angles P-C4'-P energy: -62.491 tors. eta vs tors. theta energy: -132.884 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: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1373.342488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.342488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.745513 (E_RNA) where: Base-Base interactions energy: -957.710 where: short stacking energy: -424.608 Base-Backbone interact. energy: -2.394 local terms energy: -413.641472 where: bonds (distance) C4'-P energy: -77.714 bonds (distance) P-C4' energy: -72.113 flat angles C4'-P-C4' energy: -83.488 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -125.027 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1343.825202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.825202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.790347 (E_RNA) where: Base-Base interactions energy: -971.570 where: short stacking energy: -399.823 Base-Backbone interact. energy: -0.981 local terms energy: -372.240040 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -68.450 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -122.285 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1338.230175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.230175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.372915 (E_RNA) where: Base-Base interactions energy: -942.281 where: short stacking energy: -417.376 Base-Backbone interact. energy: -1.020 local terms energy: -396.072390 where: bonds (distance) C4'-P energy: -76.341 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -87.370 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -118.777 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1290.484151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.484151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.136318 (E_RNA) where: Base-Base interactions energy: -914.060 where: short stacking energy: -380.897 Base-Backbone interact. energy: 0.424 local terms energy: -377.500548 where: bonds (distance) C4'-P energy: -68.743 bonds (distance) P-C4' energy: -78.145 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -110.872 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1166.885194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.885194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.388032 (E_RNA) where: Base-Base interactions energy: -843.918 where: short stacking energy: -361.900 Base-Backbone interact. energy: -1.536 local terms energy: -321.933728 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -74.496 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -93.799 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1156.249956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.249956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.585721 (E_RNA) where: Base-Base interactions energy: -815.410 where: short stacking energy: -339.318 Base-Backbone interact. energy: 2.895 local terms energy: -345.069951 where: bonds (distance) C4'-P energy: -67.178 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -73.337 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -92.276 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: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1098.233656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.233656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.191916 (E_RNA) where: Base-Base interactions energy: -796.986 where: short stacking energy: -357.482 Base-Backbone interact. energy: -1.092 local terms energy: -301.113746 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -91.296 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1021.825295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.825295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.321635 (E_RNA) where: Base-Base interactions energy: -721.409 where: short stacking energy: -309.898 Base-Backbone interact. energy: 0.001 local terms energy: -301.913629 where: bonds (distance) C4'-P energy: -72.879 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -84.745 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1439.011707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.011707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.645814 (E_RNA) where: Base-Base interactions energy: -1001.063 where: short stacking energy: -438.831 Base-Backbone interact. energy: -2.227 local terms energy: -436.355691 where: bonds (distance) C4'-P energy: -76.796 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -91.436 flat angles P-C4'-P energy: -64.919 tors. eta vs tors. theta energy: -136.667 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: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1419.606730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.606730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.056763 (E_RNA) where: Base-Base interactions energy: -1009.968 where: short stacking energy: -438.851 Base-Backbone interact. energy: -0.771 local terms energy: -409.317711 where: bonds (distance) C4'-P energy: -73.245 bonds (distance) P-C4' energy: -70.554 flat angles C4'-P-C4' energy: -85.292 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -125.610 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1368.654272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.654272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.421528 (E_RNA) where: Base-Base interactions energy: -956.973 where: short stacking energy: -407.680 Base-Backbone interact. energy: -2.499 local terms energy: -409.949311 where: bonds (distance) C4'-P energy: -74.253 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -85.920 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -120.005 Dist. restrs. and SS energy: 0.767 (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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1358.292269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.292269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.071764 (E_RNA) where: Base-Base interactions energy: -952.765 where: short stacking energy: -419.864 Base-Backbone interact. energy: 0.126 local terms energy: -406.433316 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -73.333 flat angles C4'-P-C4' energy: -86.335 flat angles P-C4'-P energy: -57.334 tors. eta vs tors. theta energy: -122.828 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1331.669933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.669933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.494056 (E_RNA) where: Base-Base interactions energy: -941.484 where: short stacking energy: -386.395 Base-Backbone interact. energy: -2.363 local terms energy: -388.646581 where: bonds (distance) C4'-P energy: -66.864 bonds (distance) P-C4' energy: -65.927 flat angles C4'-P-C4' energy: -83.188 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -115.898 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: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1297.680999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.680999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.502836 (E_RNA) where: Base-Base interactions energy: -909.765 where: short stacking energy: -393.605 Base-Backbone interact. energy: 0.523 local terms energy: -389.260597 where: bonds (distance) C4'-P energy: -66.566 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -85.255 flat angles P-C4'-P energy: -59.716 tors. eta vs tors. theta energy: -117.250 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1200.683576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.683576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.703194 (E_RNA) where: Base-Base interactions energy: -844.228 where: short stacking energy: -368.246 Base-Backbone interact. energy: 5.049 local terms energy: -362.523433 where: bonds (distance) C4'-P energy: -74.374 bonds (distance) P-C4' energy: -69.012 flat angles C4'-P-C4' energy: -76.773 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -99.262 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1173.000320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.000320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.028085 (E_RNA) where: Base-Base interactions energy: -860.264 where: short stacking energy: -364.998 Base-Backbone interact. energy: -0.530 local terms energy: -313.233948 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -66.737 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -97.873 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1061.671889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.671889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.353967 (E_RNA) where: Base-Base interactions energy: -754.430 where: short stacking energy: -311.599 Base-Backbone interact. energy: -1.393 local terms energy: -306.531199 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -80.840 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1030.857667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.153703 (E_RNA) where: Base-Base interactions energy: -730.319 where: short stacking energy: -294.964 Base-Backbone interact. energy: 0.877 local terms energy: -302.711268 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -84.105 Dist. restrs. and SS energy: 1.296 (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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1437.954649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.954649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.191266 (E_RNA) where: Base-Base interactions energy: -1002.098 where: short stacking energy: -434.347 Base-Backbone interact. energy: -0.027 local terms energy: -436.065763 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -75.892 flat angles C4'-P-C4' energy: -89.555 flat angles P-C4'-P energy: -61.966 tors. eta vs tors. theta energy: -131.864 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1431.851860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.851860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.548294 (E_RNA) where: Base-Base interactions energy: -1009.197 where: short stacking energy: -432.210 Base-Backbone interact. energy: -0.960 local terms energy: -422.391765 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -76.198 flat angles C4'-P-C4' energy: -89.698 flat angles P-C4'-P energy: -65.364 tors. eta vs tors. theta energy: -122.423 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1368.579572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.579572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.251678 (E_RNA) where: Base-Base interactions energy: -981.054 where: short stacking energy: -402.400 Base-Backbone interact. energy: -2.832 local terms energy: -385.364976 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -57.131 tors. eta vs tors. theta energy: -111.305 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1352.720469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.720469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.373025 (E_RNA) where: Base-Base interactions energy: -939.845 where: short stacking energy: -392.701 Base-Backbone interact. energy: -1.994 local terms energy: -411.533405 where: bonds (distance) C4'-P energy: -66.515 bonds (distance) P-C4' energy: -74.792 flat angles C4'-P-C4' energy: -84.653 flat angles P-C4'-P energy: -64.431 tors. eta vs tors. theta energy: -121.142 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1318.474358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.474358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.243528 (E_RNA) where: Base-Base interactions energy: -943.773 where: short stacking energy: -397.704 Base-Backbone interact. energy: -2.923 local terms energy: -372.546777 where: bonds (distance) C4'-P energy: -71.768 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -81.743 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -115.781 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: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1281.023328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.023328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.177756 (E_RNA) where: Base-Base interactions energy: -918.101 where: short stacking energy: -399.007 Base-Backbone interact. energy: -1.690 local terms energy: -362.387075 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -63.793 flat angles C4'-P-C4' energy: -80.440 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -113.880 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1185.170747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.170747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.885829 (E_RNA) where: Base-Base interactions energy: -849.994 where: short stacking energy: -354.960 Base-Backbone interact. energy: -1.354 local terms energy: -334.537814 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -99.833 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1157.074711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.074711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.222255 (E_RNA) where: Base-Base interactions energy: -822.401 where: short stacking energy: -337.586 Base-Backbone interact. energy: -0.865 local terms energy: -334.955534 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -64.640 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -50.233 tors. eta vs tors. theta energy: -92.635 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1019.100212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.100212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.294136 (E_RNA) where: Base-Base interactions energy: -717.974 where: short stacking energy: -293.438 Base-Backbone interact. energy: 1.755 local terms energy: -305.074879 where: bonds (distance) C4'-P energy: -62.601 bonds (distance) P-C4' energy: -64.164 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1042.884542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.884542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.451168 (E_RNA) where: Base-Base interactions energy: -716.169 where: short stacking energy: -295.090 Base-Backbone interact. energy: -1.827 local terms energy: -329.455192 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -80.924 Dist. restrs. and SS energy: 4.567 (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: 320 Temperature: 0.900000 Total energy: -1445.048439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.048439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.958397 (E_RNA) where: Base-Base interactions energy: -995.320 where: short stacking energy: -446.475 Base-Backbone interact. energy: 0.121 local terms energy: -450.759289 where: bonds (distance) C4'-P energy: -85.005 bonds (distance) P-C4' energy: -83.870 flat angles C4'-P-C4' energy: -91.158 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -133.155 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1425.074723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.074723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.810255 (E_RNA) where: Base-Base interactions energy: -1010.936 where: short stacking energy: -454.105 Base-Backbone interact. energy: -0.653 local terms energy: -414.220947 where: bonds (distance) C4'-P energy: -63.706 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -87.922 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -133.847 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1341.506419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.506419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.733702 (E_RNA) where: Base-Base interactions energy: -940.319 where: short stacking energy: -403.578 Base-Backbone interact. energy: -1.397 local terms energy: -400.018413 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -76.373 flat angles C4'-P-C4' energy: -87.028 flat angles P-C4'-P energy: -59.414 tors. eta vs tors. theta energy: -116.891 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1331.599915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.599915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.938257 (E_RNA) where: Base-Base interactions energy: -937.546 where: short stacking energy: -406.120 Base-Backbone interact. energy: -0.974 local terms energy: -393.418095 where: bonds (distance) C4'-P energy: -70.510 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -120.228 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1304.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.096532 (E_RNA) where: Base-Base interactions energy: -919.880 where: short stacking energy: -396.712 Base-Backbone interact. energy: 0.753 local terms energy: -385.969128 where: bonds (distance) C4'-P energy: -76.555 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -74.079 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -120.753 Dist. restrs. and SS energy: 0.843 (S_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: 320 Temperature: 1.150000 Total energy: -1321.262519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.262519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.505677 (E_RNA) where: Base-Base interactions energy: -929.961 where: short stacking energy: -404.966 Base-Backbone interact. energy: -3.494 local terms energy: -390.050035 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -72.994 flat angles C4'-P-C4' energy: -87.584 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -117.012 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: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1208.123355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.123355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.083607 (E_RNA) where: Base-Base interactions energy: -841.872 where: short stacking energy: -365.713 Base-Backbone interact. energy: -0.482 local terms energy: -366.729942 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -67.582 flat angles C4'-P-C4' energy: -84.325 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -95.555 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: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1132.442216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.442216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.175052 (E_RNA) where: Base-Base interactions energy: -815.407 where: short stacking energy: -340.790 Base-Backbone interact. energy: -0.628 local terms energy: -317.140715 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -53.360 tors. eta vs tors. theta energy: -90.098 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1046.307296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.307296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.801562 (E_RNA) where: Base-Base interactions energy: -734.343 where: short stacking energy: -281.719 Base-Backbone interact. energy: -2.113 local terms energy: -310.345137 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -80.260 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -974.307736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.307736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.052485 (E_RNA) where: Base-Base interactions energy: -688.129 where: short stacking energy: -253.895 Base-Backbone interact. energy: -2.101 local terms energy: -284.822281 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -79.587 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -63.632 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1450.685208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.685208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.697817 (E_RNA) where: Base-Base interactions energy: -1000.478 where: short stacking energy: -432.008 Base-Backbone interact. energy: -1.248 local terms energy: -449.971796 where: bonds (distance) C4'-P energy: -78.390 bonds (distance) P-C4' energy: -82.249 flat angles C4'-P-C4' energy: -95.478 flat angles P-C4'-P energy: -61.935 tors. eta vs tors. theta energy: -131.920 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1406.367445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.367445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.971005 (E_RNA) where: Base-Base interactions energy: -990.269 where: short stacking energy: -429.145 Base-Backbone interact. energy: -1.890 local terms energy: -414.812031 where: bonds (distance) C4'-P energy: -64.694 bonds (distance) P-C4' energy: -76.287 flat angles C4'-P-C4' energy: -85.665 flat angles P-C4'-P energy: -62.411 tors. eta vs tors. theta energy: -125.755 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: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1358.314758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.314758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.730398 (E_RNA) where: Base-Base interactions energy: -948.546 where: short stacking energy: -406.536 Base-Backbone interact. energy: -0.486 local terms energy: -409.698039 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -81.169 flat angles C4'-P-C4' energy: -82.961 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -121.637 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1348.463963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.463963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.051098 (E_RNA) where: Base-Base interactions energy: -944.053 where: short stacking energy: -406.242 Base-Backbone interact. energy: 2.085 local terms energy: -407.083110 where: bonds (distance) C4'-P energy: -65.223 bonds (distance) P-C4' energy: -76.561 flat angles C4'-P-C4' energy: -92.694 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -118.832 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1287.334590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.334590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.846168 (E_RNA) where: Base-Base interactions energy: -919.880 where: short stacking energy: -408.439 Base-Backbone interact. energy: -1.949 local terms energy: -367.016750 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -75.835 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -122.132 Dist. restrs. and SS energy: 1.512 (S_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: 321 Temperature: 1.150000 Total energy: -1285.982924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.982924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.089030 (E_RNA) where: Base-Base interactions energy: -921.118 where: short stacking energy: -402.939 Base-Backbone interact. energy: -0.260 local terms energy: -365.710885 where: bonds (distance) C4'-P energy: -64.664 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -87.916 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -107.177 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1208.086414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.086414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.792991 (E_RNA) where: Base-Base interactions energy: -865.442 where: short stacking energy: -356.054 Base-Backbone interact. energy: -1.015 local terms energy: -342.335409 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -105.752 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: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1104.977133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.977133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.750344 (E_RNA) where: Base-Base interactions energy: -797.112 where: short stacking energy: -301.573 Base-Backbone interact. energy: -1.558 local terms energy: -307.080239 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -79.142 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1021.570390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.570390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.664856 (E_RNA) where: Base-Base interactions energy: -697.173 where: short stacking energy: -290.289 Base-Backbone interact. energy: -1.688 local terms energy: -323.803737 where: bonds (distance) C4'-P energy: -68.560 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -70.680 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -86.377 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1067.122151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.122151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.823055 (E_RNA) where: Base-Base interactions energy: -767.344 where: short stacking energy: -315.944 Base-Backbone interact. energy: -0.867 local terms energy: -299.612146 where: bonds (distance) C4'-P energy: -65.052 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -76.594 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1445.084186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.084186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.718403 (E_RNA) where: Base-Base interactions energy: -1021.277 where: short stacking energy: -450.550 Base-Backbone interact. energy: -2.194 local terms energy: -422.247194 where: bonds (distance) C4'-P energy: -75.139 bonds (distance) P-C4' energy: -74.840 flat angles C4'-P-C4' energy: -91.940 flat angles P-C4'-P energy: -51.197 tors. eta vs tors. theta energy: -129.132 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1400.832930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.832930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.446167 (E_RNA) where: Base-Base interactions energy: -982.036 where: short stacking energy: -425.807 Base-Backbone interact. energy: 1.445 local terms energy: -420.854957 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -84.605 flat angles C4'-P-C4' energy: -82.314 flat angles P-C4'-P energy: -57.504 tors. eta vs tors. theta energy: -124.732 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1378.798047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.798047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.108275 (E_RNA) where: Base-Base interactions energy: -961.535 where: short stacking energy: -414.351 Base-Backbone interact. energy: 0.639 local terms energy: -418.212444 where: bonds (distance) C4'-P energy: -80.881 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -86.211 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -131.660 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1360.498614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.498614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.634785 (E_RNA) where: Base-Base interactions energy: -959.842 where: short stacking energy: -420.437 Base-Backbone interact. energy: -1.649 local terms energy: -399.142879 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -81.979 flat angles P-C4'-P energy: -56.440 tors. eta vs tors. theta energy: -121.576 Dist. restrs. and SS energy: 0.136 (S_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: 322 Temperature: 1.100000 Total energy: -1306.672041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.672041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.986801 (E_RNA) where: Base-Base interactions energy: -931.482 where: short stacking energy: -405.618 Base-Backbone interact. energy: -0.960 local terms energy: -374.545062 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -69.381 flat angles P-C4'-P energy: -66.002 tors. eta vs tors. theta energy: -112.628 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1271.442303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.092598 (E_RNA) where: Base-Base interactions energy: -908.532 where: short stacking energy: -382.270 Base-Backbone interact. energy: -2.373 local terms energy: -362.187821 where: bonds (distance) C4'-P energy: -71.392 bonds (distance) P-C4' energy: -66.126 flat angles C4'-P-C4' energy: -74.866 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -104.564 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: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1220.721831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.721831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.441787 (E_RNA) where: Base-Base interactions energy: -846.914 where: short stacking energy: -342.357 Base-Backbone interact. energy: -2.304 local terms energy: -372.223537 where: bonds (distance) C4'-P energy: -61.920 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -84.385 flat angles P-C4'-P energy: -53.248 tors. eta vs tors. theta energy: -110.638 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: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1176.127378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.127378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.441673 (E_RNA) where: Base-Base interactions energy: -858.144 where: short stacking energy: -348.553 Base-Backbone interact. energy: -1.032 local terms energy: -318.265683 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -65.628 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -91.489 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1122.229449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.229449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.945298 (E_RNA) where: Base-Base interactions energy: -789.942 where: short stacking energy: -323.588 Base-Backbone interact. energy: -0.291 local terms energy: -332.713254 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -82.347 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -91.793 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1020.116972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.116972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.699463 (E_RNA) where: Base-Base interactions energy: -697.267 where: short stacking energy: -283.761 Base-Backbone interact. energy: -1.462 local terms energy: -321.969894 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -67.864 flat angles C4'-P-C4' energy: -73.312 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -80.819 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: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1440.347827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.347827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.948607 (E_RNA) where: Base-Base interactions energy: -986.195 where: short stacking energy: -438.866 Base-Backbone interact. energy: -0.507 local terms energy: -454.246043 where: bonds (distance) C4'-P energy: -88.038 bonds (distance) P-C4' energy: -80.678 flat angles C4'-P-C4' energy: -90.818 flat angles P-C4'-P energy: -62.742 tors. eta vs tors. theta energy: -131.969 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1387.091292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.091292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.611271 (E_RNA) where: Base-Base interactions energy: -970.017 where: short stacking energy: -428.553 Base-Backbone interact. energy: -0.569 local terms energy: -417.024987 where: bonds (distance) C4'-P energy: -67.628 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -93.599 flat angles P-C4'-P energy: -63.104 tors. eta vs tors. theta energy: -124.628 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1384.224262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.224262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.794327 (E_RNA) where: Base-Base interactions energy: -948.399 where: short stacking energy: -429.691 Base-Backbone interact. energy: -2.124 local terms energy: -434.271137 where: bonds (distance) C4'-P energy: -75.183 bonds (distance) P-C4' energy: -82.439 flat angles C4'-P-C4' energy: -89.105 flat angles P-C4'-P energy: -62.853 tors. eta vs tors. theta energy: -124.691 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1354.015089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.015089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.042994 (E_RNA) where: Base-Base interactions energy: -940.896 where: short stacking energy: -392.621 Base-Backbone interact. energy: -1.909 local terms energy: -412.238568 where: bonds (distance) C4'-P energy: -66.994 bonds (distance) P-C4' energy: -81.610 flat angles C4'-P-C4' energy: -82.681 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -120.696 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1278.740514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.740514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.103076 (E_RNA) where: Base-Base interactions energy: -916.742 where: short stacking energy: -400.893 Base-Backbone interact. energy: -1.087 local terms energy: -361.273989 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -85.054 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -109.562 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: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1262.319073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.319073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.759912 (E_RNA) where: Base-Base interactions energy: -892.275 where: short stacking energy: -365.893 Base-Backbone interact. energy: -2.299 local terms energy: -368.185775 where: bonds (distance) C4'-P energy: -71.740 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -75.385 flat angles P-C4'-P energy: -49.786 tors. eta vs tors. theta energy: -112.251 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1204.129303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.129303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.891668 (E_RNA) where: Base-Base interactions energy: -844.732 where: short stacking energy: -364.838 Base-Backbone interact. energy: -1.987 local terms energy: -358.171976 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -78.818 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -99.618 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1191.579640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.579640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.273008 (E_RNA) where: Base-Base interactions energy: -822.759 where: short stacking energy: -353.745 Base-Backbone interact. energy: -1.353 local terms energy: -368.160782 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -76.254 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -109.530 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1108.925593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.925593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.978076 (E_RNA) where: Base-Base interactions energy: -787.413 where: short stacking energy: -328.064 Base-Backbone interact. energy: -1.617 local terms energy: -320.947877 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -68.779 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -93.754 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: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1058.185713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.185713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.703060 (E_RNA) where: Base-Base interactions energy: -758.990 where: short stacking energy: -309.123 Base-Backbone interact. energy: -0.132 local terms energy: -299.581438 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -65.660 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -79.394 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1441.288796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.288796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.995432 (E_RNA) where: Base-Base interactions energy: -1001.968 where: short stacking energy: -445.727 Base-Backbone interact. energy: -2.530 local terms energy: -437.497095 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -79.006 flat angles C4'-P-C4' energy: -87.987 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -132.660 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1409.800418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.800418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.016446 (E_RNA) where: Base-Base interactions energy: -994.392 where: short stacking energy: -420.402 Base-Backbone interact. energy: -0.284 local terms energy: -415.340516 where: bonds (distance) C4'-P energy: -75.017 bonds (distance) P-C4' energy: -71.467 flat angles C4'-P-C4' energy: -86.034 flat angles P-C4'-P energy: -61.682 tors. eta vs tors. theta energy: -121.140 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1402.172810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.172810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.305177 (E_RNA) where: Base-Base interactions energy: -983.598 where: short stacking energy: -439.223 Base-Backbone interact. energy: -0.292 local terms energy: -418.415242 where: bonds (distance) C4'-P energy: -73.596 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -81.127 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -125.334 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: 324 Temperature: 1.050000 Total energy: -1339.203169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.203169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.768208 (E_RNA) where: Base-Base interactions energy: -934.639 where: short stacking energy: -400.966 Base-Backbone interact. energy: -1.278 local terms energy: -403.850811 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -71.327 flat angles C4'-P-C4' energy: -88.236 flat angles P-C4'-P energy: -60.205 tors. eta vs tors. theta energy: -118.818 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1287.420871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.420871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.452343 (E_RNA) where: Base-Base interactions energy: -905.480 where: short stacking energy: -386.258 Base-Backbone interact. energy: -0.027 local terms energy: -382.945919 where: bonds (distance) C4'-P energy: -70.436 bonds (distance) P-C4' energy: -83.103 flat angles C4'-P-C4' energy: -68.994 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -115.472 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1276.630950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.630950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.137287 (E_RNA) where: Base-Base interactions energy: -911.779 where: short stacking energy: -397.071 Base-Backbone interact. energy: -0.702 local terms energy: -364.657004 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -81.321 flat angles P-C4'-P energy: -53.307 tors. eta vs tors. theta energy: -99.943 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: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1161.926361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.926361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.484505 (E_RNA) where: Base-Base interactions energy: -822.230 where: short stacking energy: -338.699 Base-Backbone interact. energy: -1.662 local terms energy: -338.593047 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -71.548 flat angles C4'-P-C4' energy: -77.775 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -90.496 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1148.687452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.687452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.663531 (E_RNA) where: Base-Base interactions energy: -817.676 where: short stacking energy: -338.122 Base-Backbone interact. energy: -1.842 local terms energy: -330.145277 where: bonds (distance) C4'-P energy: -65.219 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -99.761 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1115.249568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.249568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.881393 (E_RNA) where: Base-Base interactions energy: -800.588 where: short stacking energy: -321.350 Base-Backbone interact. energy: 4.637 local terms energy: -319.930171 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -72.868 flat angles C4'-P-C4' energy: -73.899 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -86.128 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1040.364214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.364214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.753507 (E_RNA) where: Base-Base interactions energy: -740.340 where: short stacking energy: -301.544 Base-Backbone interact. energy: 0.759 local terms energy: -302.172509 where: bonds (distance) C4'-P energy: -73.895 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: 1.389 (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: 325 Temperature: 0.900000 Total energy: -1424.894734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.894734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.992571 (E_RNA) where: Base-Base interactions energy: -1015.868 where: short stacking energy: -432.714 Base-Backbone interact. energy: -0.739 local terms energy: -408.385570 where: bonds (distance) C4'-P energy: -75.061 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -87.564 flat angles P-C4'-P energy: -56.706 tors. eta vs tors. theta energy: -122.753 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1411.394728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.394728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.627400 (E_RNA) where: Base-Base interactions energy: -997.731 where: short stacking energy: -409.543 Base-Backbone interact. energy: -1.439 local terms energy: -412.458131 where: bonds (distance) C4'-P energy: -67.462 bonds (distance) P-C4' energy: -73.205 flat angles C4'-P-C4' energy: -90.841 flat angles P-C4'-P energy: -62.259 tors. eta vs tors. theta energy: -118.691 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: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1372.046502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.046502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.630802 (E_RNA) where: Base-Base interactions energy: -980.108 where: short stacking energy: -430.526 Base-Backbone interact. energy: -1.872 local terms energy: -390.650688 where: bonds (distance) C4'-P energy: -79.458 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -120.547 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1348.159768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.159768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.885012 (E_RNA) where: Base-Base interactions energy: -947.633 where: short stacking energy: -385.462 Base-Backbone interact. energy: -0.028 local terms energy: -401.224375 where: bonds (distance) C4'-P energy: -74.122 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -89.066 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -121.645 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1270.490838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.490838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.706233 (E_RNA) where: Base-Base interactions energy: -893.724 where: short stacking energy: -382.302 Base-Backbone interact. energy: -0.402 local terms energy: -376.579845 where: bonds (distance) C4'-P energy: -72.166 bonds (distance) P-C4' energy: -74.967 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -99.803 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. 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: -1256.420612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.420612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.863995 (E_RNA) where: Base-Base interactions energy: -882.702 where: short stacking energy: -378.314 Base-Backbone interact. energy: 0.514 local terms energy: -374.676163 where: bonds (distance) C4'-P energy: -65.302 bonds (distance) P-C4' energy: -82.402 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -102.086 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1217.569752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.569752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.336274 (E_RNA) where: Base-Base interactions energy: -859.307 where: short stacking energy: -350.775 Base-Backbone interact. energy: -1.844 local terms energy: -357.185554 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -67.545 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -105.025 Dist. restrs. and SS energy: 0.767 (S_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: 325 Temperature: 1.250000 Total energy: -1144.264088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.264088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.041691 (E_RNA) where: Base-Base interactions energy: -816.505 where: short stacking energy: -316.818 Base-Backbone interact. energy: -0.939 local terms energy: -327.597843 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -62.827 flat angles C4'-P-C4' energy: -71.629 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -92.412 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1116.689218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.689218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.715360 (E_RNA) where: Base-Base interactions energy: -799.403 where: short stacking energy: -325.357 Base-Backbone interact. energy: -1.289 local terms energy: -317.023601 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -66.576 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -98.395 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1035.843462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.843462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.955740 (E_RNA) where: Base-Base interactions energy: -730.686 where: short stacking energy: -312.186 Base-Backbone interact. energy: 0.795 local terms energy: -307.064515 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -71.315 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -80.193 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1453.097134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.097134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.055933 (E_RNA) where: Base-Base interactions energy: -1012.806 where: short stacking energy: -445.707 Base-Backbone interact. energy: -2.343 local terms energy: -438.907577 where: bonds (distance) C4'-P energy: -71.712 bonds (distance) P-C4' energy: -78.839 flat angles C4'-P-C4' energy: -93.626 flat angles P-C4'-P energy: -63.414 tors. eta vs tors. theta energy: -131.317 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1417.261985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.261985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.257196 (E_RNA) where: Base-Base interactions energy: -1010.371 where: short stacking energy: -446.168 Base-Backbone interact. energy: -1.133 local terms energy: -406.752931 where: bonds (distance) C4'-P energy: -73.611 bonds (distance) P-C4' energy: -63.548 flat angles C4'-P-C4' energy: -79.546 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -133.735 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: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1372.641453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.641453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.083852 (E_RNA) where: Base-Base interactions energy: -972.308 where: short stacking energy: -416.444 Base-Backbone interact. energy: -1.430 local terms energy: -399.346018 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -74.368 flat angles C4'-P-C4' energy: -88.208 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -119.577 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1316.435465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.435465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.470160 (E_RNA) where: Base-Base interactions energy: -925.711 where: short stacking energy: -394.720 Base-Backbone interact. energy: -1.513 local terms energy: -390.246408 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -73.436 flat angles C4'-P-C4' energy: -84.016 flat angles P-C4'-P energy: -58.270 tors. eta vs tors. theta energy: -114.455 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1310.946539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.946539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.454341 (E_RNA) where: Base-Base interactions energy: -941.790 where: short stacking energy: -381.528 Base-Backbone interact. energy: 1.051 local terms energy: -370.715387 where: bonds (distance) C4'-P energy: -80.603 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -73.118 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -108.082 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1259.297276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.297276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.526043 (E_RNA) where: Base-Base interactions energy: -884.039 where: short stacking energy: -373.831 Base-Backbone interact. energy: 0.410 local terms energy: -376.897152 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -69.851 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -111.285 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: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1232.566563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.566563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.904505 (E_RNA) where: Base-Base interactions energy: -872.357 where: short stacking energy: -360.228 Base-Backbone interact. energy: -1.756 local terms energy: -359.792409 where: bonds (distance) C4'-P energy: -62.668 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -82.397 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -106.093 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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1166.532671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.532671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.911111 (E_RNA) where: Base-Base interactions energy: -830.865 where: short stacking energy: -335.275 Base-Backbone interact. energy: -1.439 local terms energy: -335.607951 where: bonds (distance) C4'-P energy: -67.230 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -81.732 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -90.331 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1167.304089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.304089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.802428 (E_RNA) where: Base-Base interactions energy: -834.397 where: short stacking energy: -327.907 Base-Backbone interact. energy: 0.689 local terms energy: -335.094631 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -67.925 flat angles C4'-P-C4' energy: -81.875 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -84.744 Dist. restrs. and SS energy: 1.498 (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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1013.100125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.100125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.716132 (E_RNA) where: Base-Base interactions energy: -703.077 where: short stacking energy: -273.192 Base-Backbone interact. energy: 0.211 local terms energy: -310.851060 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -72.362 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: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1443.446972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.446972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.897040 (E_RNA) where: Base-Base interactions energy: -1016.070 where: short stacking energy: -434.288 Base-Backbone interact. energy: -1.935 local terms energy: -425.891887 where: bonds (distance) C4'-P energy: -77.941 bonds (distance) P-C4' energy: -80.336 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -67.429 tors. eta vs tors. theta energy: -121.201 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1426.242845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.242845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.685615 (E_RNA) where: Base-Base interactions energy: -989.286 where: short stacking energy: -432.692 Base-Backbone interact. energy: -2.345 local terms energy: -435.054389 where: bonds (distance) C4'-P energy: -76.675 bonds (distance) P-C4' energy: -73.665 flat angles C4'-P-C4' energy: -86.911 flat angles P-C4'-P energy: -67.645 tors. eta vs tors. theta energy: -130.158 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1374.638826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.638826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.514573 (E_RNA) where: Base-Base interactions energy: -969.684 where: short stacking energy: -422.996 Base-Backbone interact. energy: 0.218 local terms energy: -406.048471 where: bonds (distance) C4'-P energy: -76.917 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -85.185 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -127.067 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: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1349.003457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.003457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.950895 (E_RNA) where: Base-Base interactions energy: -962.832 where: short stacking energy: -403.679 Base-Backbone interact. energy: -1.160 local terms energy: -385.958557 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -75.545 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -117.142 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1319.813402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.813402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.760775 (E_RNA) where: Base-Base interactions energy: -952.920 where: short stacking energy: -405.074 Base-Backbone interact. energy: 0.153 local terms energy: -367.993949 where: bonds (distance) C4'-P energy: -64.512 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -118.188 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: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1235.016155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.016155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.122938 (E_RNA) where: Base-Base interactions energy: -882.050 where: short stacking energy: -367.195 Base-Backbone interact. energy: -0.378 local terms energy: -353.694388 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -73.100 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -103.879 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: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1234.274203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.274203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.027141 (E_RNA) where: Base-Base interactions energy: -882.801 where: short stacking energy: -375.856 Base-Backbone interact. energy: -3.079 local terms energy: -349.147000 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -78.555 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -112.223 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1216.251368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.251368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.561963 (E_RNA) where: Base-Base interactions energy: -869.143 where: short stacking energy: -361.865 Base-Backbone interact. energy: -1.310 local terms energy: -346.108703 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -82.213 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -101.220 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1128.631135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.631135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.403189 (E_RNA) where: Base-Base interactions energy: -784.699 where: short stacking energy: -308.749 Base-Backbone interact. energy: -0.916 local terms energy: -343.788176 where: bonds (distance) C4'-P energy: -78.287 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -77.847 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -88.749 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1002.065574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.065574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.052091 (E_RNA) where: Base-Base interactions energy: -705.435 where: short stacking energy: -284.764 Base-Backbone interact. energy: -5.475 local terms energy: -292.141790 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -74.040 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1437.884437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.884437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.266256 (E_RNA) where: Base-Base interactions energy: -1005.542 where: short stacking energy: -437.398 Base-Backbone interact. energy: -2.486 local terms energy: -430.238504 where: bonds (distance) C4'-P energy: -78.947 bonds (distance) P-C4' energy: -71.239 flat angles C4'-P-C4' energy: -89.558 flat angles P-C4'-P energy: -68.062 tors. eta vs tors. theta energy: -122.433 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: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1410.542966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.542966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.023600 (E_RNA) where: Base-Base interactions energy: -985.224 where: short stacking energy: -437.148 Base-Backbone interact. energy: 0.873 local terms energy: -426.672367 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -76.514 flat angles C4'-P-C4' energy: -87.542 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -125.310 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: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1377.377919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.377919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.002245 (E_RNA) where: Base-Base interactions energy: -989.530 where: short stacking energy: -418.565 Base-Backbone interact. energy: 2.471 local terms energy: -391.943165 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -74.979 flat angles C4'-P-C4' energy: -90.144 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -117.376 Dist. restrs. and SS energy: 1.624 (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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1340.184045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.184045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.568907 (E_RNA) where: Base-Base interactions energy: -955.708 where: short stacking energy: -422.992 Base-Backbone interact. energy: -2.414 local terms energy: -382.447399 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -80.734 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -124.112 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1308.792930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.792930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.316842 (E_RNA) where: Base-Base interactions energy: -930.990 where: short stacking energy: -371.999 Base-Backbone interact. energy: 7.153 local terms energy: -385.479181 where: bonds (distance) C4'-P energy: -66.598 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -108.930 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1262.507269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.507269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.140415 (E_RNA) where: Base-Base interactions energy: -908.505 where: short stacking energy: -395.559 Base-Backbone interact. energy: -0.827 local terms energy: -353.808706 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -76.677 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -108.859 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1244.292221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.292221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.989386 (E_RNA) where: Base-Base interactions energy: -864.539 where: short stacking energy: -375.159 Base-Backbone interact. energy: -0.502 local terms energy: -379.948649 where: bonds (distance) C4'-P energy: -70.736 bonds (distance) P-C4' energy: -66.138 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -107.737 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1164.729650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.729650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.501380 (E_RNA) where: Base-Base interactions energy: -846.964 where: short stacking energy: -346.156 Base-Backbone interact. energy: -0.503 local terms energy: -318.034420 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -95.219 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1087.439410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.439410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.927929 (E_RNA) where: Base-Base interactions energy: -761.628 where: short stacking energy: -308.349 Base-Backbone interact. energy: -1.696 local terms energy: -325.604363 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -73.817 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -90.153 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -973.183740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.183740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.219446 (E_RNA) where: Base-Base interactions energy: -690.426 where: short stacking energy: -274.047 Base-Backbone interact. energy: -1.522 local terms energy: -282.270961 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -63.833 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -58.355 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: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1446.995555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.284090 (E_RNA) where: Base-Base interactions energy: -1012.273 where: short stacking energy: -447.988 Base-Backbone interact. energy: -2.939 local terms energy: -432.072029 where: bonds (distance) C4'-P energy: -67.889 bonds (distance) P-C4' energy: -80.313 flat angles C4'-P-C4' energy: -89.553 flat angles P-C4'-P energy: -63.319 tors. eta vs tors. theta energy: -130.998 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: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1405.988318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.988318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.334375 (E_RNA) where: Base-Base interactions energy: -994.169 where: short stacking energy: -444.838 Base-Backbone interact. energy: -3.078 local terms energy: -410.087695 where: bonds (distance) C4'-P energy: -71.793 bonds (distance) P-C4' energy: -73.050 flat angles C4'-P-C4' energy: -85.816 flat angles P-C4'-P energy: -62.793 tors. eta vs tors. theta energy: -116.636 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1365.708763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.708763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.211823 (E_RNA) where: Base-Base interactions energy: -968.630 where: short stacking energy: -408.855 Base-Backbone interact. energy: -1.502 local terms energy: -396.080062 where: bonds (distance) C4'-P energy: -75.021 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -86.870 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -112.853 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1378.348475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.348475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.837414 (E_RNA) where: Base-Base interactions energy: -956.764 where: short stacking energy: -425.952 Base-Backbone interact. energy: -1.173 local terms energy: -420.899819 where: bonds (distance) C4'-P energy: -67.833 bonds (distance) P-C4' energy: -77.431 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -62.969 tors. eta vs tors. theta energy: -126.966 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1299.429492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.429492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.579620 (E_RNA) where: Base-Base interactions energy: -924.374 where: short stacking energy: -391.480 Base-Backbone interact. energy: -1.833 local terms energy: -374.372721 where: bonds (distance) C4'-P energy: -66.535 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -78.661 flat angles P-C4'-P energy: -58.527 tors. eta vs tors. theta energy: -108.930 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1277.134521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.134521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.660097 (E_RNA) where: Base-Base interactions energy: -920.022 where: short stacking energy: -385.357 Base-Backbone interact. energy: -2.198 local terms energy: -355.440684 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -81.300 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -108.358 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1224.369124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.369124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.823361 (E_RNA) where: Base-Base interactions energy: -880.917 where: short stacking energy: -353.175 Base-Backbone interact. energy: -1.809 local terms energy: -342.097274 where: bonds (distance) C4'-P energy: -70.986 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -74.802 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -97.814 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: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1161.232523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.232523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.105987 (E_RNA) where: Base-Base interactions energy: -824.659 where: short stacking energy: -347.509 Base-Backbone interact. energy: 0.963 local terms energy: -339.410439 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -79.898 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -94.341 Dist. restrs. and SS energy: 1.873 (S_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: -1058.560210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.560210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.284975 (E_RNA) where: Base-Base interactions energy: -763.829 where: short stacking energy: -304.457 Base-Backbone interact. energy: -2.051 local terms energy: -294.404653 where: bonds (distance) C4'-P energy: -63.016 bonds (distance) P-C4' energy: -66.836 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -80.774 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -987.480233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.480233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.373632 (E_RNA) where: Base-Base interactions energy: -694.233 where: short stacking energy: -271.691 Base-Backbone interact. energy: -2.324 local terms energy: -291.817002 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -73.298 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1455.042357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.042357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.376006 (E_RNA) where: Base-Base interactions energy: -1016.900 where: short stacking energy: -450.813 Base-Backbone interact. energy: -1.205 local terms energy: -437.270287 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -82.355 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -66.084 tors. eta vs tors. theta energy: -133.363 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: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1413.506879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.506879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.765506 (E_RNA) where: Base-Base interactions energy: -1002.440 where: short stacking energy: -428.427 Base-Backbone interact. energy: -2.092 local terms energy: -409.233904 where: bonds (distance) C4'-P energy: -71.421 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -89.578 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -121.985 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1376.977464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.977464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.374020 (E_RNA) where: Base-Base interactions energy: -962.073 where: short stacking energy: -413.099 Base-Backbone interact. energy: -1.992 local terms energy: -413.308602 where: bonds (distance) C4'-P energy: -74.347 bonds (distance) P-C4' energy: -81.969 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -116.373 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: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1343.343969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.343969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.090095 (E_RNA) where: Base-Base interactions energy: -962.819 where: short stacking energy: -405.640 Base-Backbone interact. energy: -0.739 local terms energy: -380.531250 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -63.881 flat angles C4'-P-C4' energy: -82.004 flat angles P-C4'-P energy: -59.810 tors. eta vs tors. theta energy: -115.308 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1304.682056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.682056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.922748 (E_RNA) where: Base-Base interactions energy: -924.898 where: short stacking energy: -389.249 Base-Backbone interact. energy: -2.164 local terms energy: -377.861540 where: bonds (distance) C4'-P energy: -78.838 bonds (distance) P-C4' energy: -63.713 flat angles C4'-P-C4' energy: -72.789 flat angles P-C4'-P energy: -54.809 tors. eta vs tors. theta energy: -107.713 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1286.597037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.597037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.138951 (E_RNA) where: Base-Base interactions energy: -922.712 where: short stacking energy: -380.579 Base-Backbone interact. energy: -0.362 local terms energy: -364.065430 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -82.621 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -105.997 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1216.589803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.589803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.398223 (E_RNA) where: Base-Base interactions energy: -856.102 where: short stacking energy: -352.613 Base-Backbone interact. energy: -1.144 local terms energy: -360.152006 where: bonds (distance) C4'-P energy: -66.226 bonds (distance) P-C4' energy: -67.568 flat angles C4'-P-C4' energy: -81.467 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -104.561 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: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1159.600903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.600903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.128196 (E_RNA) where: Base-Base interactions energy: -809.947 where: short stacking energy: -343.158 Base-Backbone interact. energy: -2.194 local terms energy: -348.987340 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -77.599 flat angles P-C4'-P energy: -52.364 tors. eta vs tors. theta energy: -90.817 Dist. restrs. and SS energy: 1.527 (S_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: 330 Temperature: 1.300000 Total energy: -1074.517007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.517007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.705746 (E_RNA) where: Base-Base interactions energy: -762.281 where: short stacking energy: -314.885 Base-Backbone interact. energy: -2.306 local terms energy: -311.119072 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -81.790 Dist. restrs. and SS energy: 1.189 (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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -953.630392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.630392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.943049 (E_RNA) where: Base-Base interactions energy: -666.056 where: short stacking energy: -262.015 Base-Backbone interact. energy: 2.296 local terms energy: -291.183555 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -62.323 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -56.745 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1442.561677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.561677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.846091 (E_RNA) where: Base-Base interactions energy: -1001.086 where: short stacking energy: -441.774 Base-Backbone interact. energy: 2.580 local terms energy: -444.339397 where: bonds (distance) C4'-P energy: -75.643 bonds (distance) P-C4' energy: -83.150 flat angles C4'-P-C4' energy: -95.180 flat angles P-C4'-P energy: -57.022 tors. eta vs tors. theta energy: -133.344 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1414.413080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.413080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.889734 (E_RNA) where: Base-Base interactions energy: -994.446 where: short stacking energy: -432.579 Base-Backbone interact. energy: -1.727 local terms energy: -418.717034 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -73.439 flat angles C4'-P-C4' energy: -87.564 flat angles P-C4'-P energy: -69.655 tors. eta vs tors. theta energy: -127.575 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1376.056651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.056651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.343266 (E_RNA) where: Base-Base interactions energy: -972.212 where: short stacking energy: -418.315 Base-Backbone interact. energy: -2.054 local terms energy: -402.076600 where: bonds (distance) C4'-P energy: -68.155 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -85.015 flat angles P-C4'-P energy: -57.443 tors. eta vs tors. theta energy: -122.016 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: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1334.420215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.420215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.944404 (E_RNA) where: Base-Base interactions energy: -959.548 where: short stacking energy: -396.341 Base-Backbone interact. energy: -0.973 local terms energy: -374.423311 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -78.925 flat angles P-C4'-P energy: -53.378 tors. eta vs tors. theta energy: -116.514 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: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1339.110792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.110792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.220262 (E_RNA) where: Base-Base interactions energy: -941.874 where: short stacking energy: -402.684 Base-Backbone interact. energy: -1.004 local terms energy: -396.342535 where: bonds (distance) C4'-P energy: -72.738 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -85.967 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -119.456 Dist. restrs. and SS energy: 0.109 (S_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: 331 Temperature: 1.150000 Total energy: -1237.200616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.200616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.192169 (E_RNA) where: Base-Base interactions energy: -873.544 where: short stacking energy: -373.008 Base-Backbone interact. energy: 6.730 local terms energy: -371.377897 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -85.776 flat angles P-C4'-P energy: -50.260 tors. eta vs tors. theta energy: -103.236 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1206.475767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.475767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.004917 (E_RNA) where: Base-Base interactions energy: -853.086 where: short stacking energy: -351.683 Base-Backbone interact. energy: 0.759 local terms energy: -354.677783 where: bonds (distance) C4'-P energy: -71.690 bonds (distance) P-C4' energy: -74.294 flat angles C4'-P-C4' energy: -69.597 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -91.502 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: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1178.381922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.381922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.774587 (E_RNA) where: Base-Base interactions energy: -828.412 where: short stacking energy: -333.306 Base-Backbone interact. energy: -0.694 local terms energy: -349.669054 where: bonds (distance) C4'-P energy: -75.343 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -93.762 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1053.249467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.249467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.868159 (E_RNA) where: Base-Base interactions energy: -723.608 where: short stacking energy: -277.987 Base-Backbone interact. energy: -1.452 local terms energy: -329.808048 where: bonds (distance) C4'-P energy: -67.802 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -80.021 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: 1.619 (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: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -943.464415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.464415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.209097 (E_RNA) where: Base-Base interactions energy: -658.180 where: short stacking energy: -267.552 Base-Backbone interact. energy: -1.191 local terms energy: -284.838024 where: bonds (distance) C4'-P energy: -57.407 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -77.163 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1462.478703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.478703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.715894 (E_RNA) where: Base-Base interactions energy: -1030.240 where: short stacking energy: -459.162 Base-Backbone interact. energy: 0.314 local terms energy: -432.789432 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -81.817 flat angles C4'-P-C4' energy: -88.412 flat angles P-C4'-P energy: -59.942 tors. eta vs tors. theta energy: -136.824 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1406.416016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.416016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.723436 (E_RNA) where: Base-Base interactions energy: -993.320 where: short stacking energy: -421.536 Base-Backbone interact. energy: -1.151 local terms energy: -412.251814 where: bonds (distance) C4'-P energy: -74.861 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -89.583 flat angles P-C4'-P energy: -54.208 tors. eta vs tors. theta energy: -126.476 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: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1403.424767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.424767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.840119 (E_RNA) where: Base-Base interactions energy: -993.715 where: short stacking energy: -429.045 Base-Backbone interact. energy: -1.435 local terms energy: -408.690131 where: bonds (distance) C4'-P energy: -68.796 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -85.022 flat angles P-C4'-P energy: -60.841 tors. eta vs tors. theta energy: -122.060 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1356.897101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.897101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.885016 (E_RNA) where: Base-Base interactions energy: -967.415 where: short stacking energy: -417.349 Base-Backbone interact. energy: -2.066 local terms energy: -388.403970 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -76.472 flat angles C4'-P-C4' energy: -86.726 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -125.620 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1293.003770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.003770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.431048 (E_RNA) where: Base-Base interactions energy: -897.565 where: short stacking energy: -378.102 Base-Backbone interact. energy: -0.268 local terms energy: -395.598377 where: bonds (distance) C4'-P energy: -68.307 bonds (distance) P-C4' energy: -84.615 flat angles C4'-P-C4' energy: -82.363 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -104.648 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1276.902452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.902452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.026256 (E_RNA) where: Base-Base interactions energy: -918.952 where: short stacking energy: -389.755 Base-Backbone interact. energy: -1.324 local terms energy: -357.750996 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -78.724 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -116.174 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1227.965420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.965420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.648637 (E_RNA) where: Base-Base interactions energy: -857.018 where: short stacking energy: -367.374 Base-Backbone interact. energy: -0.700 local terms energy: -370.930668 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -74.264 flat angles C4'-P-C4' energy: -76.200 flat angles P-C4'-P energy: -50.916 tors. eta vs tors. theta energy: -102.773 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: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1186.981202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.981202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.625594 (E_RNA) where: Base-Base interactions energy: -846.263 where: short stacking energy: -340.680 Base-Backbone interact. energy: -1.355 local terms energy: -340.007717 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -62.394 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -94.485 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1093.190048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.190048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.212829 (E_RNA) where: Base-Base interactions energy: -791.716 where: short stacking energy: -311.563 Base-Backbone interact. energy: -2.141 local terms energy: -300.355361 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -81.620 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -960.859901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.859901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.822183 (E_RNA) where: Base-Base interactions energy: -671.579 where: short stacking energy: -273.366 Base-Backbone interact. energy: 4.215 local terms energy: -294.457721 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -67.159 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -51.571 tors. eta vs tors. theta energy: -55.413 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1435.449764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.449764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.727002 (E_RNA) where: Base-Base interactions energy: -1014.472 where: short stacking energy: -435.215 Base-Backbone interact. energy: -1.033 local terms energy: -420.221968 where: bonds (distance) C4'-P energy: -77.871 bonds (distance) P-C4' energy: -80.559 flat angles C4'-P-C4' energy: -82.458 flat angles P-C4'-P energy: -59.653 tors. eta vs tors. theta energy: -119.681 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1404.624946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.624946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.935166 (E_RNA) where: Base-Base interactions energy: -1002.880 where: short stacking energy: -428.063 Base-Backbone interact. energy: -3.010 local terms energy: -399.044543 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -71.723 flat angles C4'-P-C4' energy: -85.777 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -124.832 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1385.974924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.974924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.120996 (E_RNA) where: Base-Base interactions energy: -997.791 where: short stacking energy: -438.457 Base-Backbone interact. energy: -0.643 local terms energy: -387.686823 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -82.136 flat angles P-C4'-P energy: -57.146 tors. eta vs tors. theta energy: -127.741 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1371.228531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.228531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.832953 (E_RNA) where: Base-Base interactions energy: -965.169 where: short stacking energy: -420.486 Base-Backbone interact. energy: -1.964 local terms energy: -404.700068 where: bonds (distance) C4'-P energy: -67.309 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -79.875 flat angles P-C4'-P energy: -63.493 tors. eta vs tors. theta energy: -126.363 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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1298.913669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.913669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.522181 (E_RNA) where: Base-Base interactions energy: -924.323 where: short stacking energy: -378.953 Base-Backbone interact. energy: -3.584 local terms energy: -371.616010 where: bonds (distance) C4'-P energy: -68.034 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -108.307 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1219.885166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.885166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.620230 (E_RNA) where: Base-Base interactions energy: -868.617 where: short stacking energy: -368.678 Base-Backbone interact. energy: -0.832 local terms energy: -351.171092 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -98.394 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: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1256.234400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.234400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.615252 (E_RNA) where: Base-Base interactions energy: -901.770 where: short stacking energy: -376.471 Base-Backbone interact. energy: -0.426 local terms energy: -355.419541 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -74.922 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -99.970 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: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1159.187371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.187371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.757377 (E_RNA) where: Base-Base interactions energy: -830.497 where: short stacking energy: -344.379 Base-Backbone interact. energy: -1.147 local terms energy: -328.114186 where: bonds (distance) C4'-P energy: -63.619 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -71.354 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -89.079 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1085.347726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.347726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.446684 (E_RNA) where: Base-Base interactions energy: -767.149 where: short stacking energy: -309.738 Base-Backbone interact. energy: 0.984 local terms energy: -321.281648 where: bonds (distance) C4'-P energy: -61.365 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -48.066 tors. eta vs tors. theta energy: -77.940 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -956.495094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.495094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.145271 (E_RNA) where: Base-Base interactions energy: -647.763 where: short stacking energy: -263.612 Base-Backbone interact. energy: -3.164 local terms energy: -310.218413 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -72.667 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1433.792776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.792776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.860820 (E_RNA) where: Base-Base interactions energy: -1007.431 where: short stacking energy: -424.391 Base-Backbone interact. energy: -1.829 local terms energy: -425.601089 where: bonds (distance) C4'-P energy: -78.677 bonds (distance) P-C4' energy: -75.255 flat angles C4'-P-C4' energy: -91.154 flat angles P-C4'-P energy: -56.962 tors. eta vs tors. theta energy: -123.554 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1400.793223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.793223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.573917 (E_RNA) where: Base-Base interactions energy: -994.599 where: short stacking energy: -414.570 Base-Backbone interact. energy: -0.788 local terms energy: -406.187103 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -77.044 flat angles C4'-P-C4' energy: -79.061 flat angles P-C4'-P energy: -63.971 tors. eta vs tors. theta energy: -123.140 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1395.808153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.808153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.742710 (E_RNA) where: Base-Base interactions energy: -980.644 where: short stacking energy: -409.510 Base-Backbone interact. energy: -2.073 local terms energy: -414.025755 where: bonds (distance) C4'-P energy: -75.581 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -87.882 flat angles P-C4'-P energy: -60.242 tors. eta vs tors. theta energy: -124.505 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1323.551873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.551873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.372658 (E_RNA) where: Base-Base interactions energy: -919.511 where: short stacking energy: -396.457 Base-Backbone interact. energy: -1.419 local terms energy: -403.442985 where: bonds (distance) C4'-P energy: -72.208 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -87.673 flat angles P-C4'-P energy: -65.726 tors. eta vs tors. theta energy: -116.189 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1323.805116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.805116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.587297 (E_RNA) where: Base-Base interactions energy: -926.491 where: short stacking energy: -375.232 Base-Backbone interact. energy: 0.258 local terms energy: -398.354087 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -72.766 flat angles C4'-P-C4' energy: -86.189 flat angles P-C4'-P energy: -60.349 tors. eta vs tors. theta energy: -106.074 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: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1252.755154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.755154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.041282 (E_RNA) where: Base-Base interactions energy: -886.038 where: short stacking energy: -369.909 Base-Backbone interact. energy: 0.331 local terms energy: -368.334206 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -78.668 flat angles P-C4'-P energy: -53.999 tors. eta vs tors. theta energy: -105.528 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: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1222.859731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.859731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.057419 (E_RNA) where: Base-Base interactions energy: -847.052 where: short stacking energy: -369.121 Base-Backbone interact. energy: -0.585 local terms energy: -375.420260 where: bonds (distance) C4'-P energy: -77.229 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -58.657 tors. eta vs tors. theta energy: -104.837 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1202.311801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.311801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.047662 (E_RNA) where: Base-Base interactions energy: -861.894 where: short stacking energy: -348.382 Base-Backbone interact. energy: 5.807 local terms energy: -346.960503 where: bonds (distance) C4'-P energy: -65.254 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -79.899 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -100.072 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1085.097438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.097438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.357861 (E_RNA) where: Base-Base interactions energy: -763.897 where: short stacking energy: -315.557 Base-Backbone interact. energy: -0.158 local terms energy: -322.302736 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -74.856 flat angles P-C4'-P energy: -54.979 tors. eta vs tors. theta energy: -83.079 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -971.084733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.084733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.374164 (E_RNA) where: Base-Base interactions energy: -692.071 where: short stacking energy: -284.426 Base-Backbone interact. energy: -1.014 local terms energy: -279.289876 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -62.122 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: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1434.638724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.638724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.443933 (E_RNA) where: Base-Base interactions energy: -1009.574 where: short stacking energy: -435.804 Base-Backbone interact. energy: 2.105 local terms energy: -427.975623 where: bonds (distance) C4'-P energy: -75.481 bonds (distance) P-C4' energy: -78.521 flat angles C4'-P-C4' energy: -87.697 flat angles P-C4'-P energy: -57.392 tors. eta vs tors. theta energy: -128.884 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: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1424.055180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.055180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.423627 (E_RNA) where: Base-Base interactions energy: -1001.039 where: short stacking energy: -432.273 Base-Backbone interact. energy: 1.069 local terms energy: -424.453383 where: bonds (distance) C4'-P energy: -74.443 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -92.400 flat angles P-C4'-P energy: -58.477 tors. eta vs tors. theta energy: -124.508 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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1376.269207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.269207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.781060 (E_RNA) where: Base-Base interactions energy: -966.407 where: short stacking energy: -411.249 Base-Backbone interact. energy: -1.429 local terms energy: -408.944703 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -79.485 flat angles C4'-P-C4' energy: -91.825 flat angles P-C4'-P energy: -62.240 tors. eta vs tors. theta energy: -121.001 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1330.156341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.156341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.541521 (E_RNA) where: Base-Base interactions energy: -925.545 where: short stacking energy: -397.631 Base-Backbone interact. energy: 0.374 local terms energy: -405.371322 where: bonds (distance) C4'-P energy: -65.501 bonds (distance) P-C4' energy: -79.977 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -64.644 tors. eta vs tors. theta energy: -112.850 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1309.929772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.929772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.384507 (E_RNA) where: Base-Base interactions energy: -954.997 where: short stacking energy: -384.138 Base-Backbone interact. energy: 1.475 local terms energy: -356.862156 where: bonds (distance) C4'-P energy: -65.859 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -70.047 flat angles P-C4'-P energy: -52.619 tors. eta vs tors. theta energy: -108.213 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1283.916272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.916272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.525115 (E_RNA) where: Base-Base interactions energy: -926.039 where: short stacking energy: -392.370 Base-Backbone interact. energy: -0.816 local terms energy: -357.669930 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -83.030 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -115.487 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1262.484064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.484064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.312268 (E_RNA) where: Base-Base interactions energy: -894.775 where: short stacking energy: -360.548 Base-Backbone interact. energy: -1.005 local terms energy: -367.532504 where: bonds (distance) C4'-P energy: -67.631 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -81.957 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -109.943 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1182.794813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.794813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.413221 (E_RNA) where: Base-Base interactions energy: -831.086 where: short stacking energy: -347.464 Base-Backbone interact. energy: -3.368 local terms energy: -348.959092 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -71.080 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -102.174 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1086.388769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.388769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.181753 (E_RNA) where: Base-Base interactions energy: -769.593 where: short stacking energy: -321.564 Base-Backbone interact. energy: 1.383 local terms energy: -318.971953 where: bonds (distance) C4'-P energy: -64.975 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -66.819 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -78.693 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -911.571848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.571848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.080237 (E_RNA) where: Base-Base interactions energy: -650.759 where: short stacking energy: -255.565 Base-Backbone interact. energy: 1.540 local terms energy: -264.860995 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1449.061595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.061595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.692983 (E_RNA) where: Base-Base interactions energy: -1020.836 where: short stacking energy: -431.862 Base-Backbone interact. energy: -0.768 local terms energy: -428.089231 where: bonds (distance) C4'-P energy: -68.913 bonds (distance) P-C4' energy: -85.598 flat angles C4'-P-C4' energy: -89.731 flat angles P-C4'-P energy: -63.368 tors. eta vs tors. theta energy: -120.479 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1431.342860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.342860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.964557 (E_RNA) where: Base-Base interactions energy: -1006.069 where: short stacking energy: -444.211 Base-Backbone interact. energy: -2.520 local terms energy: -423.374885 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -77.122 flat angles C4'-P-C4' energy: -86.574 flat angles P-C4'-P energy: -59.270 tors. eta vs tors. theta energy: -131.071 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1416.644610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.644610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.304078 (E_RNA) where: Base-Base interactions energy: -991.304 where: short stacking energy: -436.023 Base-Backbone interact. energy: -0.175 local terms energy: -425.825395 where: bonds (distance) C4'-P energy: -66.931 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -87.626 flat angles P-C4'-P energy: -66.272 tors. eta vs tors. theta energy: -126.407 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1376.962743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.962743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.047098 (E_RNA) where: Base-Base interactions energy: -958.844 where: short stacking energy: -417.363 Base-Backbone interact. energy: 1.034 local terms energy: -420.236838 where: bonds (distance) C4'-P energy: -69.308 bonds (distance) P-C4' energy: -78.655 flat angles C4'-P-C4' energy: -85.553 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -127.798 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1345.646553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.646553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.089939 (E_RNA) where: Base-Base interactions energy: -959.666 where: short stacking energy: -400.712 Base-Backbone interact. energy: -0.674 local terms energy: -385.750085 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -74.255 flat angles C4'-P-C4' energy: -86.997 flat angles P-C4'-P energy: -59.204 tors. eta vs tors. theta energy: -117.066 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1284.596935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.596935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.218492 (E_RNA) where: Base-Base interactions energy: -912.829 where: short stacking energy: -388.037 Base-Backbone interact. energy: 3.556 local terms energy: -375.945383 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -86.873 flat angles P-C4'-P energy: -53.203 tors. eta vs tors. theta energy: -114.795 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1177.741294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.741294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.718249 (E_RNA) where: Base-Base interactions energy: -833.237 where: short stacking energy: -358.046 Base-Backbone interact. energy: 0.348 local terms energy: -345.830161 where: bonds (distance) C4'-P energy: -67.397 bonds (distance) P-C4' energy: -65.624 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -95.120 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1188.386419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.386419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.843948 (E_RNA) where: Base-Base interactions energy: -835.001 where: short stacking energy: -347.911 Base-Backbone interact. energy: -2.303 local terms energy: -352.539468 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -50.327 tors. eta vs tors. theta energy: -109.309 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1130.186778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.186778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.218771 (E_RNA) where: Base-Base interactions energy: -792.569 where: short stacking energy: -309.668 Base-Backbone interact. energy: -0.972 local terms energy: -338.677719 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -94.530 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -872.365705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.365705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.298580 (E_RNA) where: Base-Base interactions energy: -616.511 where: short stacking energy: -260.968 Base-Backbone interact. energy: 0.065 local terms energy: -260.852718 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1422.319919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.319919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.609055 (E_RNA) where: Base-Base interactions energy: -1004.411 where: short stacking energy: -430.264 Base-Backbone interact. energy: 0.886 local terms energy: -419.083852 where: bonds (distance) C4'-P energy: -80.110 bonds (distance) P-C4' energy: -70.404 flat angles C4'-P-C4' energy: -85.052 flat angles P-C4'-P energy: -62.296 tors. eta vs tors. theta energy: -121.222 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: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1424.531454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.531454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.918926 (E_RNA) where: Base-Base interactions energy: -986.129 where: short stacking energy: -446.843 Base-Backbone interact. energy: -1.028 local terms energy: -437.762344 where: bonds (distance) C4'-P energy: -75.912 bonds (distance) P-C4' energy: -75.846 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -68.520 tors. eta vs tors. theta energy: -126.585 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: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1387.019959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.019959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.857989 (E_RNA) where: Base-Base interactions energy: -973.457 where: short stacking energy: -416.458 Base-Backbone interact. energy: -0.150 local terms energy: -414.251121 where: bonds (distance) C4'-P energy: -77.124 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -59.940 tors. eta vs tors. theta energy: -130.710 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1350.750679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.750679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.641156 (E_RNA) where: Base-Base interactions energy: -951.800 where: short stacking energy: -392.495 Base-Backbone interact. energy: -1.703 local terms energy: -398.138395 where: bonds (distance) C4'-P energy: -74.333 bonds (distance) P-C4' energy: -73.800 flat angles C4'-P-C4' energy: -81.263 flat angles P-C4'-P energy: -53.404 tors. eta vs tors. theta energy: -115.339 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: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1330.243153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.243153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.837376 (E_RNA) where: Base-Base interactions energy: -923.825 where: short stacking energy: -419.368 Base-Backbone interact. energy: -2.159 local terms energy: -404.853452 where: bonds (distance) C4'-P energy: -75.283 bonds (distance) P-C4' energy: -76.438 flat angles C4'-P-C4' energy: -84.126 flat angles P-C4'-P energy: -54.124 tors. eta vs tors. theta energy: -114.883 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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1316.889390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.889390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.426647 (E_RNA) where: Base-Base interactions energy: -930.039 where: short stacking energy: -392.775 Base-Backbone interact. energy: -1.183 local terms energy: -386.204643 where: bonds (distance) C4'-P energy: -68.655 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -86.202 flat angles P-C4'-P energy: -57.273 tors. eta vs tors. theta energy: -107.941 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: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1206.881525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.881525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.914389 (E_RNA) where: Base-Base interactions energy: -823.592 where: short stacking energy: -356.943 Base-Backbone interact. energy: 3.006 local terms energy: -387.328136 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -72.987 flat angles C4'-P-C4' energy: -84.600 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -111.865 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1142.518820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.518820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.186624 (E_RNA) where: Base-Base interactions energy: -812.628 where: short stacking energy: -340.728 Base-Backbone interact. energy: -1.391 local terms energy: -330.167649 where: bonds (distance) C4'-P energy: -59.387 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -75.720 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -103.647 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1117.470950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.470950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.033265 (E_RNA) where: Base-Base interactions energy: -797.529 where: short stacking energy: -317.087 Base-Backbone interact. energy: -0.837 local terms energy: -320.667820 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -92.440 Dist. restrs. and SS energy: 1.562 (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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -934.552845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.552845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.444919 (E_RNA) where: Base-Base interactions energy: -669.939 where: short stacking energy: -281.615 Base-Backbone interact. energy: -0.904 local terms energy: -266.601727 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -57.969 Dist. restrs. and SS energy: 2.892 (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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1434.543888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.543888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.240203 (E_RNA) where: Base-Base interactions energy: -1002.876 where: short stacking energy: -443.725 Base-Backbone interact. energy: -0.981 local terms energy: -431.383149 where: bonds (distance) C4'-P energy: -77.740 bonds (distance) P-C4' energy: -76.308 flat angles C4'-P-C4' energy: -87.340 flat angles P-C4'-P energy: -61.608 tors. eta vs tors. theta energy: -128.387 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: 338 Temperature: 0.950000 Total energy: -1411.628751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.628751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.694235 (E_RNA) where: Base-Base interactions energy: -1000.017 where: short stacking energy: -425.216 Base-Backbone interact. energy: -2.046 local terms energy: -410.630740 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -78.075 flat angles C4'-P-C4' energy: -90.132 flat angles P-C4'-P energy: -52.273 tors. eta vs tors. theta energy: -122.598 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1393.673853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.673853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.625218 (E_RNA) where: Base-Base interactions energy: -981.596 where: short stacking energy: -429.219 Base-Backbone interact. energy: -3.037 local terms energy: -409.992263 where: bonds (distance) C4'-P energy: -68.415 bonds (distance) P-C4' energy: -81.585 flat angles C4'-P-C4' energy: -88.653 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -127.371 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1335.413061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.413061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.941387 (E_RNA) where: Base-Base interactions energy: -961.976 where: short stacking energy: -401.999 Base-Backbone interact. energy: -3.069 local terms energy: -370.895711 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -85.205 flat angles P-C4'-P energy: -54.193 tors. eta vs tors. theta energy: -108.398 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1329.152123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.152123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.552363 (E_RNA) where: Base-Base interactions energy: -953.357 where: short stacking energy: -409.298 Base-Backbone interact. energy: 1.435 local terms energy: -377.630319 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -63.620 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -59.350 tors. eta vs tors. theta energy: -123.684 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1290.855809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.855809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.243317 (E_RNA) where: Base-Base interactions energy: -921.894 where: short stacking energy: -392.826 Base-Backbone interact. energy: -0.600 local terms energy: -368.749568 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -84.506 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -110.626 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1231.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.979388 (E_RNA) where: Base-Base interactions energy: -857.859 where: short stacking energy: -366.345 Base-Backbone interact. energy: -1.370 local terms energy: -372.750033 where: bonds (distance) C4'-P energy: -75.274 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -49.166 tors. eta vs tors. theta energy: -110.173 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1124.083700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.083700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.007519 (E_RNA) where: Base-Base interactions energy: -783.660 where: short stacking energy: -328.519 Base-Backbone interact. energy: -1.735 local terms energy: -339.612411 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -78.381 flat angles P-C4'-P energy: -49.567 tors. eta vs tors. theta energy: -96.631 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1108.041645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.041645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.208294 (E_RNA) where: Base-Base interactions energy: -785.824 where: short stacking energy: -330.718 Base-Backbone interact. energy: 2.470 local terms energy: -325.854739 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -59.649 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -90.750 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -943.960087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.960087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.422863 (E_RNA) where: Base-Base interactions energy: -666.678 where: short stacking energy: -250.762 Base-Backbone interact. energy: -2.408 local terms energy: -277.337179 where: bonds (distance) C4'-P energy: -52.885 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 2.463 (S_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: 339 Temperature: 0.900000 Total energy: -1424.224077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.224077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.777932 (E_RNA) where: Base-Base interactions energy: -1000.425 where: short stacking energy: -432.202 Base-Backbone interact. energy: -1.869 local terms energy: -422.484081 where: bonds (distance) C4'-P energy: -82.054 bonds (distance) P-C4' energy: -71.888 flat angles C4'-P-C4' energy: -90.081 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -124.022 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1412.860093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.860093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.386209 (E_RNA) where: Base-Base interactions energy: -1002.686 where: short stacking energy: -422.164 Base-Backbone interact. energy: 0.054 local terms energy: -410.753351 where: bonds (distance) C4'-P energy: -74.143 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -88.835 flat angles P-C4'-P energy: -59.471 tors. eta vs tors. theta energy: -116.893 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: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1366.510717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.510717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.076075 (E_RNA) where: Base-Base interactions energy: -967.997 where: short stacking energy: -395.616 Base-Backbone interact. energy: -0.592 local terms energy: -398.486309 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -77.687 flat angles C4'-P-C4' energy: -81.569 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -116.155 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: 339 Temperature: 1.050000 Total energy: -1354.287382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.287382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.076936 (E_RNA) where: Base-Base interactions energy: -954.562 where: short stacking energy: -395.116 Base-Backbone interact. energy: 0.033 local terms energy: -400.547798 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -87.330 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -117.667 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1315.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.075716 (E_RNA) where: Base-Base interactions energy: -929.507 where: short stacking energy: -383.764 Base-Backbone interact. energy: -0.340 local terms energy: -386.228224 where: bonds (distance) C4'-P energy: -70.292 bonds (distance) P-C4' energy: -77.099 flat angles C4'-P-C4' energy: -78.381 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -117.030 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: 339 Temperature: 1.150000 Total energy: -1294.785225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.785225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.338957 (E_RNA) where: Base-Base interactions energy: -911.421 where: short stacking energy: -380.819 Base-Backbone interact. energy: -1.366 local terms energy: -382.551376 where: bonds (distance) C4'-P energy: -65.287 bonds (distance) P-C4' energy: -71.857 flat angles C4'-P-C4' energy: -81.937 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -110.835 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1246.714539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.714539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.811447 (E_RNA) where: Base-Base interactions energy: -889.274 where: short stacking energy: -373.507 Base-Backbone interact. energy: -3.122 local terms energy: -355.414994 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -72.688 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -107.175 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1167.706299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.706299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.854981 (E_RNA) where: Base-Base interactions energy: -805.285 where: short stacking energy: -337.088 Base-Backbone interact. energy: 1.417 local terms energy: -364.986118 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -74.216 flat angles C4'-P-C4' energy: -76.773 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -101.374 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1107.422410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.422410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.782706 (E_RNA) where: Base-Base interactions energy: -792.902 where: short stacking energy: -336.314 Base-Backbone interact. energy: -0.944 local terms energy: -313.937351 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -49.371 tors. eta vs tors. theta energy: -85.592 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -943.502716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.502716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.554072 (E_RNA) where: Base-Base interactions energy: -669.038 where: short stacking energy: -281.274 Base-Backbone interact. energy: 2.236 local terms energy: -278.752123 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -60.833 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -70.424 Dist. restrs. and SS energy: 2.051 (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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1425.386106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.386106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.061947 (E_RNA) where: Base-Base interactions energy: -990.788 where: short stacking energy: -433.914 Base-Backbone interact. energy: -1.659 local terms energy: -433.614957 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -93.411 flat angles P-C4'-P energy: -67.480 tors. eta vs tors. theta energy: -128.320 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1384.334955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.334955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.571807 (E_RNA) where: Base-Base interactions energy: -998.516 where: short stacking energy: -423.317 Base-Backbone interact. energy: -0.813 local terms energy: -385.242628 where: bonds (distance) C4'-P energy: -72.632 bonds (distance) P-C4' energy: -70.107 flat angles C4'-P-C4' energy: -80.291 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -117.082 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1381.905905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.905905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.508449 (E_RNA) where: Base-Base interactions energy: -984.115 where: short stacking energy: -435.086 Base-Backbone interact. energy: -1.424 local terms energy: -396.969025 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -67.758 flat angles C4'-P-C4' energy: -85.933 flat angles P-C4'-P energy: -50.541 tors. eta vs tors. theta energy: -124.182 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1349.484953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.484953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.421201 (E_RNA) where: Base-Base interactions energy: -966.035 where: short stacking energy: -417.856 Base-Backbone interact. energy: -2.371 local terms energy: -382.015619 where: bonds (distance) C4'-P energy: -63.557 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -79.899 flat angles P-C4'-P energy: -60.605 tors. eta vs tors. theta energy: -116.258 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: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1333.496032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.496032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.232805 (E_RNA) where: Base-Base interactions energy: -953.137 where: short stacking energy: -396.921 Base-Backbone interact. energy: -0.596 local terms energy: -380.499961 where: bonds (distance) C4'-P energy: -66.443 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -79.791 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -114.121 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1284.035445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.035445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.767921 (E_RNA) where: Base-Base interactions energy: -905.897 where: short stacking energy: -383.574 Base-Backbone interact. energy: -0.077 local terms energy: -378.793700 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -77.819 flat angles P-C4'-P energy: -58.659 tors. eta vs tors. theta energy: -113.713 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1230.681804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.681804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.403553 (E_RNA) where: Base-Base interactions energy: -865.334 where: short stacking energy: -378.846 Base-Backbone interact. energy: -0.688 local terms energy: -365.381370 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -72.133 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -50.979 tors. eta vs tors. theta energy: -107.559 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1190.045608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.045608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.391503 (E_RNA) where: Base-Base interactions energy: -852.930 where: short stacking energy: -360.741 Base-Backbone interact. energy: -1.660 local terms energy: -336.801717 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -68.920 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -109.385 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1106.245804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.882363 (E_RNA) where: Base-Base interactions energy: -777.302 where: short stacking energy: -323.219 Base-Backbone interact. energy: -2.363 local terms energy: -328.217596 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -71.932 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: 1.637 (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: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -961.204105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.204105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.049599 (E_RNA) where: Base-Base interactions energy: -672.658 where: short stacking energy: -282.702 Base-Backbone interact. energy: -1.060 local terms energy: -292.331949 where: bonds (distance) C4'-P energy: -65.112 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -74.273 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: 4.845 (S_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: 341 Temperature: 0.900000 Total energy: -1436.523334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.523334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.706140 (E_RNA) where: Base-Base interactions energy: -1018.696 where: short stacking energy: -454.084 Base-Backbone interact. energy: -0.074 local terms energy: -417.936507 where: bonds (distance) C4'-P energy: -78.101 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -92.552 flat angles P-C4'-P energy: -51.874 tors. eta vs tors. theta energy: -129.429 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1397.009918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.009918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.618668 (E_RNA) where: Base-Base interactions energy: -978.799 where: short stacking energy: -414.953 Base-Backbone interact. energy: -1.683 local terms energy: -417.136844 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -77.158 flat angles C4'-P-C4' energy: -85.943 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -126.249 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1361.312310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.312310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.653664 (E_RNA) where: Base-Base interactions energy: -974.069 where: short stacking energy: -393.468 Base-Backbone interact. energy: -1.650 local terms energy: -385.934557 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -59.671 tors. eta vs tors. theta energy: -114.260 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: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1347.321177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.321177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.573457 (E_RNA) where: Base-Base interactions energy: -949.133 where: short stacking energy: -394.808 Base-Backbone interact. energy: -0.956 local terms energy: -398.485287 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -83.451 flat angles C4'-P-C4' energy: -85.351 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -113.561 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1295.650432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.650432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.479553 (E_RNA) where: Base-Base interactions energy: -912.787 where: short stacking energy: -390.896 Base-Backbone interact. energy: -1.710 local terms energy: -381.982640 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -92.049 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -127.499 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1289.922550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.922550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.321574 (E_RNA) where: Base-Base interactions energy: -918.609 where: short stacking energy: -393.978 Base-Backbone interact. energy: -1.168 local terms energy: -370.544577 where: bonds (distance) C4'-P energy: -64.137 bonds (distance) P-C4' energy: -62.943 flat angles C4'-P-C4' energy: -80.231 flat angles P-C4'-P energy: -51.126 tors. eta vs tors. theta energy: -112.108 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: 341 Temperature: 1.200000 Total energy: -1206.432325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.432325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.487353 (E_RNA) where: Base-Base interactions energy: -868.301 where: short stacking energy: -366.257 Base-Backbone interact. energy: -0.680 local terms energy: -338.506351 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -101.350 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1115.608326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.608326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.318316 (E_RNA) where: Base-Base interactions energy: -777.512 where: short stacking energy: -312.891 Base-Backbone interact. energy: -0.553 local terms energy: -338.253248 where: bonds (distance) C4'-P energy: -63.370 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -86.822 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1131.264624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.264624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.778381 (E_RNA) where: Base-Base interactions energy: -791.943 where: short stacking energy: -331.584 Base-Backbone interact. energy: -2.365 local terms energy: -338.470462 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -72.970 flat angles P-C4'-P energy: -52.481 tors. eta vs tors. theta energy: -93.581 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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -965.527538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.527538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.993837 (E_RNA) where: Base-Base interactions energy: -683.852 where: short stacking energy: -283.971 Base-Backbone interact. energy: 0.451 local terms energy: -289.593081 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -64.586 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 7.466 (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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1445.766110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.766110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.946939 (E_RNA) where: Base-Base interactions energy: -1004.442 where: short stacking energy: -440.957 Base-Backbone interact. energy: -2.100 local terms energy: -439.404770 where: bonds (distance) C4'-P energy: -75.427 bonds (distance) P-C4' energy: -86.926 flat angles C4'-P-C4' energy: -85.595 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -127.040 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: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1428.088067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.088067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.381152 (E_RNA) where: Base-Base interactions energy: -994.792 where: short stacking energy: -432.517 Base-Backbone interact. energy: -1.639 local terms energy: -431.950063 where: bonds (distance) C4'-P energy: -76.401 bonds (distance) P-C4' energy: -83.493 flat angles C4'-P-C4' energy: -83.073 flat angles P-C4'-P energy: -61.076 tors. eta vs tors. theta energy: -127.907 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1370.765974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.765974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.368591 (E_RNA) where: Base-Base interactions energy: -973.446 where: short stacking energy: -428.616 Base-Backbone interact. energy: -0.587 local terms energy: -397.336130 where: bonds (distance) C4'-P energy: -67.797 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -81.735 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -123.525 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1351.877057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.877057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.830516 (E_RNA) where: Base-Base interactions energy: -944.829 where: short stacking energy: -391.983 Base-Backbone interact. energy: -0.855 local terms energy: -407.146151 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -90.976 flat angles P-C4'-P energy: -62.027 tors. eta vs tors. theta energy: -112.692 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: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1332.637527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.637527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.511378 (E_RNA) where: Base-Base interactions energy: -947.219 where: short stacking energy: -409.622 Base-Backbone interact. energy: 3.987 local terms energy: -390.278875 where: bonds (distance) C4'-P energy: -75.389 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -123.738 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: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1313.183613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.183613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.711575 (E_RNA) where: Base-Base interactions energy: -917.245 where: short stacking energy: -407.512 Base-Backbone interact. energy: -0.657 local terms energy: -395.809501 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -77.249 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -129.859 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: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1183.708800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.708800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.374014 (E_RNA) where: Base-Base interactions energy: -827.632 where: short stacking energy: -345.050 Base-Backbone interact. energy: 0.451 local terms energy: -357.193041 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -54.332 flat angles C4'-P-C4' energy: -74.644 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -103.255 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1123.408616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.408616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.018220 (E_RNA) where: Base-Base interactions energy: -787.322 where: short stacking energy: -316.614 Base-Backbone interact. energy: 0.152 local terms energy: -337.848316 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -79.737 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: 1.610 (S_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: 342 Temperature: 1.300000 Total energy: -1083.592511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.592511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.288896 (E_RNA) where: Base-Base interactions energy: -743.488 where: short stacking energy: -315.947 Base-Backbone interact. energy: -2.136 local terms energy: -340.665386 where: bonds (distance) C4'-P energy: -71.174 bonds (distance) P-C4' energy: -61.968 flat angles C4'-P-C4' energy: -70.356 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -96.512 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -924.190069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.190069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.377113 (E_RNA) where: Base-Base interactions energy: -646.046 where: short stacking energy: -275.201 Base-Backbone interact. energy: -0.205 local terms energy: -282.125760 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -76.440 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: 4.187 (S_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: 343 Temperature: 0.900000 Total energy: -1437.093750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.093750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.879771 (E_RNA) where: Base-Base interactions energy: -1004.925 where: short stacking energy: -430.381 Base-Backbone interact. energy: 1.707 local terms energy: -434.661249 where: bonds (distance) C4'-P energy: -72.559 bonds (distance) P-C4' energy: -77.031 flat angles C4'-P-C4' energy: -91.211 flat angles P-C4'-P energy: -63.981 tors. eta vs tors. theta energy: -129.880 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: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1426.004403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.004403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.730195 (E_RNA) where: Base-Base interactions energy: -1003.344 where: short stacking energy: -434.511 Base-Backbone interact. energy: -1.581 local terms energy: -421.805766 where: bonds (distance) C4'-P energy: -70.790 bonds (distance) P-C4' energy: -83.557 flat angles C4'-P-C4' energy: -80.306 flat angles P-C4'-P energy: -55.667 tors. eta vs tors. theta energy: -131.487 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1385.720547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.720547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.092129 (E_RNA) where: Base-Base interactions energy: -985.481 where: short stacking energy: -425.246 Base-Backbone interact. energy: -1.299 local terms energy: -399.312002 where: bonds (distance) C4'-P energy: -66.226 bonds (distance) P-C4' energy: -70.746 flat angles C4'-P-C4' energy: -80.931 flat angles P-C4'-P energy: -61.163 tors. eta vs tors. theta energy: -120.246 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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1344.498082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.498082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.901575 (E_RNA) where: Base-Base interactions energy: -944.920 where: short stacking energy: -403.082 Base-Backbone interact. energy: -0.961 local terms energy: -399.020286 where: bonds (distance) C4'-P energy: -75.269 bonds (distance) P-C4' energy: -71.730 flat angles C4'-P-C4' energy: -79.245 flat angles P-C4'-P energy: -51.051 tors. eta vs tors. theta energy: -121.725 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1325.899471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.899471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.485495 (E_RNA) where: Base-Base interactions energy: -923.590 where: short stacking energy: -362.691 Base-Backbone interact. energy: 0.744 local terms energy: -403.638865 where: bonds (distance) C4'-P energy: -76.277 bonds (distance) P-C4' energy: -71.776 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -60.101 tors. eta vs tors. theta energy: -116.005 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: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1264.688147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.688147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.684079 (E_RNA) where: Base-Base interactions energy: -905.753 where: short stacking energy: -401.632 Base-Backbone interact. energy: 0.147 local terms energy: -360.077831 where: bonds (distance) C4'-P energy: -62.730 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -87.715 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -114.551 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1237.752759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.752759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.860107 (E_RNA) where: Base-Base interactions energy: -871.597 where: short stacking energy: -372.495 Base-Backbone interact. energy: -1.173 local terms energy: -368.089984 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -72.045 flat angles C4'-P-C4' energy: -80.440 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -106.553 Dist. restrs. and SS energy: 3.107 (S_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: 343 Temperature: 1.250000 Total energy: -1121.817919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.817919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.557641 (E_RNA) where: Base-Base interactions energy: -812.023 where: short stacking energy: -339.981 Base-Backbone interact. energy: -4.347 local terms energy: -306.187641 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -85.999 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: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1108.920308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.920308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.371176 (E_RNA) where: Base-Base interactions energy: -793.867 where: short stacking energy: -319.807 Base-Backbone interact. energy: 0.147 local terms energy: -316.651248 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -59.578 flat angles C4'-P-C4' energy: -65.072 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -96.710 Dist. restrs. and SS energy: 1.451 (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: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -911.634764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.634764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.201492 (E_RNA) where: Base-Base interactions energy: -643.310 where: short stacking energy: -260.828 Base-Backbone interact. energy: 1.602 local terms energy: -272.493576 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -72.411 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -54.325 Dist. restrs. and SS energy: 2.567 (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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1451.015184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.015184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.566277 (E_RNA) where: Base-Base interactions energy: -1022.607 where: short stacking energy: -448.858 Base-Backbone interact. energy: -1.379 local terms energy: -427.580731 where: bonds (distance) C4'-P energy: -69.656 bonds (distance) P-C4' energy: -71.897 flat angles C4'-P-C4' energy: -93.942 flat angles P-C4'-P energy: -66.706 tors. eta vs tors. theta energy: -125.380 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: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1419.599835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.599835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.254529 (E_RNA) where: Base-Base interactions energy: -988.298 where: short stacking energy: -441.762 Base-Backbone interact. energy: -2.613 local terms energy: -429.343409 where: bonds (distance) C4'-P energy: -75.274 bonds (distance) P-C4' energy: -81.883 flat angles C4'-P-C4' energy: -86.445 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -130.900 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: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1386.272245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.272245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.946977 (E_RNA) where: Base-Base interactions energy: -972.873 where: short stacking energy: -419.861 Base-Backbone interact. energy: -2.527 local terms energy: -411.546946 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -73.240 flat angles C4'-P-C4' energy: -81.769 flat angles P-C4'-P energy: -57.102 tors. eta vs tors. theta energy: -126.385 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1318.452081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.452081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.008776 (E_RNA) where: Base-Base interactions energy: -923.748 where: short stacking energy: -395.220 Base-Backbone interact. energy: -1.449 local terms energy: -393.811589 where: bonds (distance) C4'-P energy: -69.280 bonds (distance) P-C4' energy: -71.524 flat angles C4'-P-C4' energy: -84.179 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -111.801 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1316.731611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.731611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.809055 (E_RNA) where: Base-Base interactions energy: -934.614 where: short stacking energy: -400.529 Base-Backbone interact. energy: 2.420 local terms energy: -385.615333 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -66.431 flat angles C4'-P-C4' energy: -81.841 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -115.132 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1275.115733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.115733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.817040 (E_RNA) where: Base-Base interactions energy: -903.772 where: short stacking energy: -395.346 Base-Backbone interact. energy: -0.779 local terms energy: -371.265554 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -113.394 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: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1215.426692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.426692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.413737 (E_RNA) where: Base-Base interactions energy: -864.532 where: short stacking energy: -346.577 Base-Backbone interact. energy: 0.263 local terms energy: -352.145451 where: bonds (distance) C4'-P energy: -64.380 bonds (distance) P-C4' energy: -65.219 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -102.692 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1132.163500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.163500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.651830 (E_RNA) where: Base-Base interactions energy: -825.186 where: short stacking energy: -345.448 Base-Backbone interact. energy: 1.545 local terms energy: -309.010656 where: bonds (distance) C4'-P energy: -56.108 bonds (distance) P-C4' energy: -61.254 flat angles C4'-P-C4' energy: -68.072 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -83.614 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1116.627706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.627706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.776427 (E_RNA) where: Base-Base interactions energy: -808.759 where: short stacking energy: -336.643 Base-Backbone interact. energy: -2.725 local terms energy: -306.292608 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -71.717 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -93.088 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -968.027916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.027916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.489528 (E_RNA) where: Base-Base interactions energy: -660.894 where: short stacking energy: -286.502 Base-Backbone interact. energy: -2.552 local terms energy: -311.043756 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -76.203 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: 6.462 (S_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: 345 Temperature: 0.900000 Total energy: -1451.455449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.455449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.941772 (E_RNA) where: Base-Base interactions energy: -1016.552 where: short stacking energy: -427.743 Base-Backbone interact. energy: -1.490 local terms energy: -433.899487 where: bonds (distance) C4'-P energy: -77.907 bonds (distance) P-C4' energy: -79.879 flat angles C4'-P-C4' energy: -89.717 flat angles P-C4'-P energy: -65.211 tors. eta vs tors. theta energy: -121.186 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: 345 Temperature: 0.950000 Total energy: -1419.071602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.071602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.590939 (E_RNA) where: Base-Base interactions energy: -1004.777 where: short stacking energy: -432.258 Base-Backbone interact. energy: -3.150 local terms energy: -411.664376 where: bonds (distance) C4'-P energy: -68.714 bonds (distance) P-C4' energy: -74.081 flat angles C4'-P-C4' energy: -83.704 flat angles P-C4'-P energy: -63.475 tors. eta vs tors. theta energy: -121.691 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1397.786504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.786504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.452491 (E_RNA) where: Base-Base interactions energy: -966.538 where: short stacking energy: -422.101 Base-Backbone interact. energy: -1.386 local terms energy: -430.527815 where: bonds (distance) C4'-P energy: -76.546 bonds (distance) P-C4' energy: -81.787 flat angles C4'-P-C4' energy: -89.551 flat angles P-C4'-P energy: -58.853 tors. eta vs tors. theta energy: -123.792 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: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1312.973660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.973660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.296491 (E_RNA) where: Base-Base interactions energy: -929.562 where: short stacking energy: -398.400 Base-Backbone interact. energy: -1.435 local terms energy: -383.299761 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -66.634 flat angles C4'-P-C4' energy: -78.595 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -116.028 Dist. restrs. and SS energy: 1.323 (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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1315.437657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.437657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.816487 (E_RNA) where: Base-Base interactions energy: -932.578 where: short stacking energy: -387.885 Base-Backbone interact. energy: -1.398 local terms energy: -381.840259 where: bonds (distance) C4'-P energy: -69.388 bonds (distance) P-C4' energy: -71.650 flat angles C4'-P-C4' energy: -81.578 flat angles P-C4'-P energy: -48.618 tors. eta vs tors. theta energy: -110.606 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1286.830164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.830164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.570694 (E_RNA) where: Base-Base interactions energy: -916.803 where: short stacking energy: -392.952 Base-Backbone interact. energy: -0.966 local terms energy: -369.801915 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -85.415 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -118.877 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1251.755944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.755944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.306523 (E_RNA) where: Base-Base interactions energy: -881.906 where: short stacking energy: -356.787 Base-Backbone interact. energy: -0.908 local terms energy: -369.492771 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -75.565 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -100.800 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1153.522337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.522337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.103782 (E_RNA) where: Base-Base interactions energy: -834.989 where: short stacking energy: -338.906 Base-Backbone interact. energy: -1.295 local terms energy: -317.819403 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -78.351 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -92.775 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1155.655345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.655345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.706724 (E_RNA) where: Base-Base interactions energy: -806.393 where: short stacking energy: -320.690 Base-Backbone interact. energy: -2.728 local terms energy: -347.585433 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -78.400 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -91.434 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -944.366248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.366248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.636618 (E_RNA) where: Base-Base interactions energy: -664.300 where: short stacking energy: -270.115 Base-Backbone interact. energy: -2.710 local terms energy: -282.626973 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -59.894 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: 5.270 (S_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: 346 Temperature: 0.900000 Total energy: -1456.979558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.979558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.708096 (E_RNA) where: Base-Base interactions energy: -1032.702 where: short stacking energy: -437.132 Base-Backbone interact. energy: -0.997 local terms energy: -424.009122 where: bonds (distance) C4'-P energy: -73.906 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -86.910 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -127.602 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: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1412.702487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.702487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.050430 (E_RNA) where: Base-Base interactions energy: -996.009 where: short stacking energy: -427.306 Base-Backbone interact. energy: -1.053 local terms energy: -415.988855 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -76.522 flat angles C4'-P-C4' energy: -88.069 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -132.884 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1376.150558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.150558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.616279 (E_RNA) where: Base-Base interactions energy: -981.255 where: short stacking energy: -425.845 Base-Backbone interact. energy: -1.583 local terms energy: -393.778365 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -65.467 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -124.107 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: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1319.376178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.376178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.589342 (E_RNA) where: Base-Base interactions energy: -942.358 where: short stacking energy: -386.554 Base-Backbone interact. energy: 0.527 local terms energy: -377.758200 where: bonds (distance) C4'-P energy: -68.951 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -56.197 tors. eta vs tors. theta energy: -110.540 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1291.868582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.868582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.809988 (E_RNA) where: Base-Base interactions energy: -928.592 where: short stacking energy: -379.974 Base-Backbone interact. energy: -2.450 local terms energy: -361.768509 where: bonds (distance) C4'-P energy: -67.519 bonds (distance) P-C4' energy: -64.370 flat angles C4'-P-C4' energy: -80.043 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -102.376 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1291.320738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.320738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.254951 (E_RNA) where: Base-Base interactions energy: -928.947 where: short stacking energy: -390.944 Base-Backbone interact. energy: -0.665 local terms energy: -362.643163 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -74.240 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -113.711 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1223.224170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.224170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.640554 (E_RNA) where: Base-Base interactions energy: -899.811 where: short stacking energy: -372.405 Base-Backbone interact. energy: 0.961 local terms energy: -325.790376 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -73.744 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -101.398 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1194.741090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.741090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.458362 (E_RNA) where: Base-Base interactions energy: -839.876 where: short stacking energy: -339.258 Base-Backbone interact. energy: -0.830 local terms energy: -354.753163 where: bonds (distance) C4'-P energy: -68.021 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -81.231 flat angles P-C4'-P energy: -52.114 tors. eta vs tors. theta energy: -92.526 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1136.497385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.497385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.300081 (E_RNA) where: Base-Base interactions energy: -815.268 where: short stacking energy: -332.152 Base-Backbone interact. energy: -1.432 local terms energy: -321.600156 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -77.627 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -102.655 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -929.532197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.532197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.743080 (E_RNA) where: Base-Base interactions energy: -653.021 where: short stacking energy: -276.867 Base-Backbone interact. energy: 1.449 local terms energy: -282.170818 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -70.452 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -65.794 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1455.462410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.462410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.810415 (E_RNA) where: Base-Base interactions energy: -1033.136 where: short stacking energy: -422.130 Base-Backbone interact. energy: 0.398 local terms energy: -423.072064 where: bonds (distance) C4'-P energy: -68.223 bonds (distance) P-C4' energy: -75.100 flat angles C4'-P-C4' energy: -91.872 flat angles P-C4'-P energy: -60.572 tors. eta vs tors. theta energy: -127.306 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1428.448622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.231689 (E_RNA) where: Base-Base interactions energy: -997.627 where: short stacking energy: -440.189 Base-Backbone interact. energy: 1.727 local terms energy: -433.331743 where: bonds (distance) C4'-P energy: -77.909 bonds (distance) P-C4' energy: -69.033 flat angles C4'-P-C4' energy: -87.297 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -134.226 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1366.926592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.926592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.364107 (E_RNA) where: Base-Base interactions energy: -965.054 where: short stacking energy: -392.481 Base-Backbone interact. energy: 1.534 local terms energy: -403.843185 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -77.704 flat angles C4'-P-C4' energy: -92.066 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -115.420 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1340.219167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.219167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.863462 (E_RNA) where: Base-Base interactions energy: -952.625 where: short stacking energy: -411.264 Base-Backbone interact. energy: -2.456 local terms energy: -385.782409 where: bonds (distance) C4'-P energy: -72.067 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -79.973 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -122.544 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1248.279031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.279031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.916437 (E_RNA) where: Base-Base interactions energy: -891.189 where: short stacking energy: -372.640 Base-Backbone interact. energy: 0.374 local terms energy: -358.101682 where: bonds (distance) C4'-P energy: -70.986 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -54.040 tors. eta vs tors. theta energy: -104.219 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1273.511768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.511768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.358088 (E_RNA) where: Base-Base interactions energy: -919.648 where: short stacking energy: -373.824 Base-Backbone interact. energy: -0.058 local terms energy: -354.651404 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -66.450 flat angles C4'-P-C4' energy: -80.108 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -106.216 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1213.547681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.547681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.480786 (E_RNA) where: Base-Base interactions energy: -866.630 where: short stacking energy: -341.723 Base-Backbone interact. energy: 0.478 local terms energy: -348.328819 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -75.583 flat angles P-C4'-P energy: -54.951 tors. eta vs tors. theta energy: -94.556 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1186.058366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.058366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.275222 (E_RNA) where: Base-Base interactions energy: -840.085 where: short stacking energy: -344.712 Base-Backbone interact. energy: -1.383 local terms energy: -345.806723 where: bonds (distance) C4'-P energy: -67.124 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -96.037 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1129.805330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.805330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.395324 (E_RNA) where: Base-Base interactions energy: -802.139 where: short stacking energy: -332.790 Base-Backbone interact. energy: -1.001 local terms energy: -328.254424 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -68.960 flat angles C4'-P-C4' energy: -65.152 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -91.796 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1030.140641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.140641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.269369 (E_RNA) where: Base-Base interactions energy: -712.930 where: short stacking energy: -299.834 Base-Backbone interact. energy: -0.183 local terms energy: -322.157039 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -60.647 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -79.576 Dist. restrs. and SS energy: 5.129 (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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1451.860657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.860657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.786848 (E_RNA) where: Base-Base interactions energy: -1027.991 where: short stacking energy: -463.560 Base-Backbone interact. energy: 1.877 local terms energy: -426.672908 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -93.029 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -134.633 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1431.550975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.550975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.505173 (E_RNA) where: Base-Base interactions energy: -1013.415 where: short stacking energy: -414.610 Base-Backbone interact. energy: -1.802 local terms energy: -417.287734 where: bonds (distance) C4'-P energy: -72.415 bonds (distance) P-C4' energy: -77.272 flat angles C4'-P-C4' energy: -92.060 flat angles P-C4'-P energy: -58.307 tors. eta vs tors. theta energy: -117.234 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1356.462902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.462902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.842497 (E_RNA) where: Base-Base interactions energy: -953.436 where: short stacking energy: -419.379 Base-Backbone interact. energy: -0.630 local terms energy: -402.776100 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -76.447 flat angles C4'-P-C4' energy: -86.706 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -120.717 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: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1361.959888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.959888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.515988 (E_RNA) where: Base-Base interactions energy: -966.772 where: short stacking energy: -408.309 Base-Backbone interact. energy: -0.396 local terms energy: -395.347207 where: bonds (distance) C4'-P energy: -68.723 bonds (distance) P-C4' energy: -73.786 flat angles C4'-P-C4' energy: -83.969 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -120.027 Dist. restrs. and SS energy: 0.556 (S_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: 348 Temperature: 1.100000 Total energy: -1308.764685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.764685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.098390 (E_RNA) where: Base-Base interactions energy: -923.734 where: short stacking energy: -369.878 Base-Backbone interact. energy: -0.490 local terms energy: -384.873929 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -92.979 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -113.779 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1240.016331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.016331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.435822 (E_RNA) where: Base-Base interactions energy: -881.532 where: short stacking energy: -368.543 Base-Backbone interact. energy: 0.694 local terms energy: -359.597436 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -68.644 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -95.299 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1212.463680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.463680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.935741 (E_RNA) where: Base-Base interactions energy: -876.694 where: short stacking energy: -360.583 Base-Backbone interact. energy: 3.888 local terms energy: -340.129279 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -83.094 flat angles P-C4'-P energy: -50.870 tors. eta vs tors. theta energy: -98.564 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1193.804327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.804327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.422109 (E_RNA) where: Base-Base interactions energy: -862.948 where: short stacking energy: -363.685 Base-Backbone interact. energy: -2.065 local terms energy: -329.408825 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -74.938 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -94.478 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1130.111229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.111229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.964849 (E_RNA) where: Base-Base interactions energy: -799.476 where: short stacking energy: -334.277 Base-Backbone interact. energy: 2.458 local terms energy: -338.946789 where: bonds (distance) C4'-P energy: -68.053 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -74.246 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -91.180 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1076.220668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.220668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.718766 (E_RNA) where: Base-Base interactions energy: -767.490 where: short stacking energy: -311.996 Base-Backbone interact. energy: 5.826 local terms energy: -318.055745 where: bonds (distance) C4'-P energy: -65.650 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -71.585 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 3.498 (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: 349 Temperature: 0.900000 Total energy: -1460.976835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.976835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.794331 (E_RNA) where: Base-Base interactions energy: -1013.462 where: short stacking energy: -449.033 Base-Backbone interact. energy: -1.456 local terms energy: -446.875893 where: bonds (distance) C4'-P energy: -69.626 bonds (distance) P-C4' energy: -83.351 flat angles C4'-P-C4' energy: -92.945 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -132.961 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1424.468451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.468451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.179624 (E_RNA) where: Base-Base interactions energy: -1004.348 where: short stacking energy: -435.223 Base-Backbone interact. energy: -1.070 local terms energy: -419.762084 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -89.768 flat angles P-C4'-P energy: -65.953 tors. eta vs tors. theta energy: -129.919 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1371.962156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.962156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.476034 (E_RNA) where: Base-Base interactions energy: -964.834 where: short stacking energy: -409.329 Base-Backbone interact. energy: -0.587 local terms energy: -407.054524 where: bonds (distance) C4'-P energy: -72.469 bonds (distance) P-C4' energy: -70.428 flat angles C4'-P-C4' energy: -89.642 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -118.459 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1372.231256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.231256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.469213 (E_RNA) where: Base-Base interactions energy: -965.548 where: short stacking energy: -406.399 Base-Backbone interact. energy: -3.281 local terms energy: -403.640430 where: bonds (distance) C4'-P energy: -71.197 bonds (distance) P-C4' energy: -73.431 flat angles C4'-P-C4' energy: -89.333 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -125.344 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1340.571192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.571192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.377245 (E_RNA) where: Base-Base interactions energy: -943.675 where: short stacking energy: -398.218 Base-Backbone interact. energy: -2.129 local terms energy: -395.573276 where: bonds (distance) C4'-P energy: -70.501 bonds (distance) P-C4' energy: -73.971 flat angles C4'-P-C4' energy: -77.091 flat angles P-C4'-P energy: -58.631 tors. eta vs tors. theta energy: -115.379 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: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1222.054647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.054647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.770519 (E_RNA) where: Base-Base interactions energy: -882.802 where: short stacking energy: -367.551 Base-Backbone interact. energy: -1.311 local terms energy: -338.657130 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -81.692 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -100.258 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1229.250432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.250432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.666386 (E_RNA) where: Base-Base interactions energy: -866.795 where: short stacking energy: -364.382 Base-Backbone interact. energy: -0.394 local terms energy: -362.477368 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -113.908 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1190.622760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.622760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.792662 (E_RNA) where: Base-Base interactions energy: -874.714 where: short stacking energy: -357.472 Base-Backbone interact. energy: -3.296 local terms energy: -313.782762 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -101.983 Dist. restrs. and SS energy: 1.170 (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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1088.131056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.131056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.184259 (E_RNA) where: Base-Base interactions energy: -773.063 where: short stacking energy: -326.467 Base-Backbone interact. energy: -0.248 local terms energy: -315.873139 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -69.310 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -97.144 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1071.094313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.094313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.438856 (E_RNA) where: Base-Base interactions energy: -758.497 where: short stacking energy: -293.403 Base-Backbone interact. energy: -1.565 local terms energy: -312.376860 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -69.371 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -84.444 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1444.925433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.925433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.395161 (E_RNA) where: Base-Base interactions energy: -1016.927 where: short stacking energy: -445.675 Base-Backbone interact. energy: -0.584 local terms energy: -427.884167 where: bonds (distance) C4'-P energy: -74.003 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -90.716 flat angles P-C4'-P energy: -61.203 tors. eta vs tors. theta energy: -123.617 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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1405.432374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.432374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.881991 (E_RNA) where: Base-Base interactions energy: -977.852 where: short stacking energy: -419.102 Base-Backbone interact. energy: 0.363 local terms energy: -428.393482 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -74.420 flat angles C4'-P-C4' energy: -92.295 flat angles P-C4'-P energy: -60.714 tors. eta vs tors. theta energy: -129.103 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1360.891582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.891582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.882720 (E_RNA) where: Base-Base interactions energy: -961.528 where: short stacking energy: -395.820 Base-Backbone interact. energy: 0.273 local terms energy: -400.628104 where: bonds (distance) C4'-P energy: -68.635 bonds (distance) P-C4' energy: -85.841 flat angles C4'-P-C4' energy: -79.967 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -120.913 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1329.370898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.370898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.386347 (E_RNA) where: Base-Base interactions energy: -938.000 where: short stacking energy: -395.254 Base-Backbone interact. energy: -1.322 local terms energy: -391.064936 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -69.363 flat angles C4'-P-C4' energy: -89.503 flat angles P-C4'-P energy: -49.573 tors. eta vs tors. theta energy: -113.525 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1292.638233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.638233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.415586 (E_RNA) where: Base-Base interactions energy: -922.201 where: short stacking energy: -383.034 Base-Backbone interact. energy: 0.292 local terms energy: -371.506459 where: bonds (distance) C4'-P energy: -73.592 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -105.447 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: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1271.748093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.748093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.433652 (E_RNA) where: Base-Base interactions energy: -880.840 where: short stacking energy: -375.949 Base-Backbone interact. energy: -0.961 local terms energy: -390.632543 where: bonds (distance) C4'-P energy: -73.037 bonds (distance) P-C4' energy: -74.873 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -58.773 tors. eta vs tors. theta energy: -108.048 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1213.057570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.057570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.655405 (E_RNA) where: Base-Base interactions energy: -855.991 where: short stacking energy: -369.097 Base-Backbone interact. energy: -1.802 local terms energy: -356.862361 where: bonds (distance) C4'-P energy: -63.307 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -100.720 Dist. restrs. and SS energy: 1.598 (S_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: 350 Temperature: 1.250000 Total energy: -1166.973906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.973906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.454568 (E_RNA) where: Base-Base interactions energy: -829.339 where: short stacking energy: -342.609 Base-Backbone interact. energy: -2.767 local terms energy: -335.348762 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -63.468 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -91.183 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1115.629358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.629358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.597196 (E_RNA) where: Base-Base interactions energy: -770.185 where: short stacking energy: -317.939 Base-Backbone interact. energy: -3.350 local terms energy: -344.062695 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -61.491 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -54.699 tors. eta vs tors. theta energy: -88.720 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. 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: -1043.700160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.700160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.620837 (E_RNA) where: Base-Base interactions energy: -743.792 where: short stacking energy: -313.677 Base-Backbone interact. energy: -1.540 local terms energy: -299.288061 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -67.711 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -78.516 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: 351 Temperature: 0.900000 Total energy: -1451.987940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.987940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.685165 (E_RNA) where: Base-Base interactions energy: -1002.295 where: short stacking energy: -427.308 Base-Backbone interact. energy: 0.044 local terms energy: -450.434166 where: bonds (distance) C4'-P energy: -85.747 bonds (distance) P-C4' energy: -79.172 flat angles C4'-P-C4' energy: -88.288 flat angles P-C4'-P energy: -69.640 tors. eta vs tors. theta energy: -127.587 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: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1412.451924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.451924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.818306 (E_RNA) where: Base-Base interactions energy: -1002.821 where: short stacking energy: -430.920 Base-Backbone interact. energy: -0.054 local terms energy: -409.943587 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -83.474 flat angles P-C4'-P energy: -64.571 tors. eta vs tors. theta energy: -133.488 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: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1381.839350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.839350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.514762 (E_RNA) where: Base-Base interactions energy: -959.677 where: short stacking energy: -428.115 Base-Backbone interact. energy: -2.304 local terms energy: -420.534167 where: bonds (distance) C4'-P energy: -73.882 bonds (distance) P-C4' energy: -77.461 flat angles C4'-P-C4' energy: -87.989 flat angles P-C4'-P energy: -61.753 tors. eta vs tors. theta energy: -119.448 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1349.639037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.639037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.067957 (E_RNA) where: Base-Base interactions energy: -953.076 where: short stacking energy: -409.202 Base-Backbone interact. energy: -0.336 local terms energy: -396.656021 where: bonds (distance) C4'-P energy: -74.699 bonds (distance) P-C4' energy: -73.447 flat angles C4'-P-C4' energy: -83.535 flat angles P-C4'-P energy: -51.090 tors. eta vs tors. theta energy: -113.885 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1348.743886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.743886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.460902 (E_RNA) where: Base-Base interactions energy: -943.751 where: short stacking energy: -408.845 Base-Backbone interact. energy: -0.872 local terms energy: -404.837473 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -74.684 flat angles C4'-P-C4' energy: -80.811 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -123.294 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1262.114543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.114543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.398652 (E_RNA) where: Base-Base interactions energy: -892.550 where: short stacking energy: -354.275 Base-Backbone interact. energy: 0.231 local terms energy: -371.080468 where: bonds (distance) C4'-P energy: -67.475 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -56.229 tors. eta vs tors. theta energy: -108.246 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1211.355425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.355425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.520929 (E_RNA) where: Base-Base interactions energy: -848.134 where: short stacking energy: -341.240 Base-Backbone interact. energy: -2.055 local terms energy: -362.331353 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -69.280 flat angles C4'-P-C4' energy: -73.199 flat angles P-C4'-P energy: -53.535 tors. eta vs tors. theta energy: -103.252 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: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1129.322521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.322521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.294789 (E_RNA) where: Base-Base interactions energy: -807.179 where: short stacking energy: -335.851 Base-Backbone interact. energy: 2.106 local terms energy: -325.221348 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -66.988 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -90.568 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1103.636952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.636952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.753376 (E_RNA) where: Base-Base interactions energy: -789.676 where: short stacking energy: -325.117 Base-Backbone interact. energy: -2.541 local terms energy: -312.536313 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -73.889 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -91.114 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: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1008.587699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.587699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.728340 (E_RNA) where: Base-Base interactions energy: -705.975 where: short stacking energy: -287.147 Base-Backbone interact. energy: -0.409 local terms energy: -303.344144 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -75.597 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1438.266157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.266157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.352761 (E_RNA) where: Base-Base interactions energy: -1000.408 where: short stacking energy: -436.867 Base-Backbone interact. energy: -1.359 local terms energy: -436.585873 where: bonds (distance) C4'-P energy: -77.761 bonds (distance) P-C4' energy: -72.368 flat angles C4'-P-C4' energy: -90.185 flat angles P-C4'-P energy: -64.636 tors. eta vs tors. theta energy: -131.635 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1417.490892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.490892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.803319 (E_RNA) where: Base-Base interactions energy: -993.580 where: short stacking energy: -445.833 Base-Backbone interact. energy: 4.472 local terms energy: -428.696001 where: bonds (distance) C4'-P energy: -79.051 bonds (distance) P-C4' energy: -72.314 flat angles C4'-P-C4' energy: -94.390 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -125.184 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1370.805271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.805271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.188628 (E_RNA) where: Base-Base interactions energy: -968.365 where: short stacking energy: -401.017 Base-Backbone interact. energy: -0.606 local terms energy: -402.217344 where: bonds (distance) C4'-P energy: -77.662 bonds (distance) P-C4' energy: -67.891 flat angles C4'-P-C4' energy: -82.399 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -121.431 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1355.175918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.175918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.944249 (E_RNA) where: Base-Base interactions energy: -964.824 where: short stacking energy: -419.705 Base-Backbone interact. energy: -2.464 local terms energy: -388.656506 where: bonds (distance) C4'-P energy: -75.751 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -84.325 flat angles P-C4'-P energy: -48.728 tors. eta vs tors. theta energy: -116.839 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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1273.360128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.360128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.186992 (E_RNA) where: Base-Base interactions energy: -883.868 where: short stacking energy: -368.120 Base-Backbone interact. energy: -1.141 local terms energy: -389.177623 where: bonds (distance) C4'-P energy: -75.488 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -83.708 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -107.176 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1282.573698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.573698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.206989 (E_RNA) where: Base-Base interactions energy: -905.737 where: short stacking energy: -378.941 Base-Backbone interact. energy: -1.273 local terms energy: -376.196609 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -77.320 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -112.616 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: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1195.729196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.729196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.853077 (E_RNA) where: Base-Base interactions energy: -869.076 where: short stacking energy: -352.394 Base-Backbone interact. energy: 2.395 local terms energy: -330.171772 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -85.217 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1176.878746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.878746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.430156 (E_RNA) where: Base-Base interactions energy: -855.599 where: short stacking energy: -364.011 Base-Backbone interact. energy: -0.825 local terms energy: -321.006886 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -61.238 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -95.192 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1141.116616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.116616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.229190 (E_RNA) where: Base-Base interactions energy: -809.166 where: short stacking energy: -341.266 Base-Backbone interact. energy: -0.605 local terms energy: -332.458366 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -70.901 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -98.334 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -997.216780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.216780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.323779 (E_RNA) where: Base-Base interactions energy: -707.481 where: short stacking energy: -288.074 Base-Backbone interact. energy: -0.118 local terms energy: -290.723887 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -72.811 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -72.509 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1434.644012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.644012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.236483 (E_RNA) where: Base-Base interactions energy: -1004.747 where: short stacking energy: -430.653 Base-Backbone interact. energy: -1.688 local terms energy: -428.801462 where: bonds (distance) C4'-P energy: -78.174 bonds (distance) P-C4' energy: -76.403 flat angles C4'-P-C4' energy: -90.371 flat angles P-C4'-P energy: -60.851 tors. eta vs tors. theta energy: -123.003 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: 353 Temperature: 0.950000 Total energy: -1426.171694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.171694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.630420 (E_RNA) where: Base-Base interactions energy: -1006.188 where: short stacking energy: -438.483 Base-Backbone interact. energy: 0.780 local terms energy: -422.222290 where: bonds (distance) C4'-P energy: -77.079 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -82.962 flat angles P-C4'-P energy: -58.306 tors. eta vs tors. theta energy: -130.978 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: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1376.487341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.487341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.514915 (E_RNA) where: Base-Base interactions energy: -971.768 where: short stacking energy: -401.169 Base-Backbone interact. energy: -2.075 local terms energy: -403.672119 where: bonds (distance) C4'-P energy: -70.277 bonds (distance) P-C4' energy: -74.084 flat angles C4'-P-C4' energy: -88.012 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -117.166 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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1305.233789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.233789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.579521 (E_RNA) where: Base-Base interactions energy: -926.776 where: short stacking energy: -402.698 Base-Backbone interact. energy: -1.704 local terms energy: -380.098583 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -116.520 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1263.224507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.224507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.486660 (E_RNA) where: Base-Base interactions energy: -891.002 where: short stacking energy: -381.902 Base-Backbone interact. energy: -0.205 local terms energy: -373.280005 where: bonds (distance) C4'-P energy: -69.935 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -85.012 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -107.731 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1321.188260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.188260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.654259 (E_RNA) where: Base-Base interactions energy: -924.987 where: short stacking energy: -396.322 Base-Backbone interact. energy: -2.133 local terms energy: -394.533845 where: bonds (distance) C4'-P energy: -64.771 bonds (distance) P-C4' energy: -71.216 flat angles C4'-P-C4' energy: -85.269 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -122.372 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: 353 Temperature: 1.200000 Total energy: -1209.710873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.710873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.229403 (E_RNA) where: Base-Base interactions energy: -856.202 where: short stacking energy: -361.149 Base-Backbone interact. energy: -0.373 local terms energy: -353.654124 where: bonds (distance) C4'-P energy: -64.883 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -79.475 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -101.375 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1198.259584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.259584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.265870 (E_RNA) where: Base-Base interactions energy: -845.701 where: short stacking energy: -365.084 Base-Backbone interact. energy: -1.752 local terms energy: -351.812436 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -76.928 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -113.732 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1154.398774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.398774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.321989 (E_RNA) where: Base-Base interactions energy: -808.021 where: short stacking energy: -336.635 Base-Backbone interact. energy: -1.342 local terms energy: -345.959042 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -75.896 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -105.142 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -991.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.943581 (E_RNA) where: Base-Base interactions energy: -694.816 where: short stacking energy: -271.679 Base-Backbone interact. energy: -1.956 local terms energy: -295.172052 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -70.656 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -67.931 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1436.380136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.380136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.779559 (E_RNA) where: Base-Base interactions energy: -1013.362 where: short stacking energy: -440.908 Base-Backbone interact. energy: -1.376 local terms energy: -422.041526 where: bonds (distance) C4'-P energy: -78.646 bonds (distance) P-C4' energy: -79.775 flat angles C4'-P-C4' energy: -87.399 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -125.960 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1416.725069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.725069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.056803 (E_RNA) where: Base-Base interactions energy: -986.321 where: short stacking energy: -430.334 Base-Backbone interact. energy: -2.281 local terms energy: -428.455059 where: bonds (distance) C4'-P energy: -82.933 bonds (distance) P-C4' energy: -70.762 flat angles C4'-P-C4' energy: -83.639 flat angles P-C4'-P energy: -58.258 tors. eta vs tors. theta energy: -132.864 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: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1376.168824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.168824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.318380 (E_RNA) where: Base-Base interactions energy: -977.136 where: short stacking energy: -422.115 Base-Backbone interact. energy: -2.868 local terms energy: -397.313484 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -76.415 flat angles C4'-P-C4' energy: -83.226 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -120.066 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1335.991589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.991589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.451695 (E_RNA) where: Base-Base interactions energy: -933.537 where: short stacking energy: -409.890 Base-Backbone interact. energy: -2.601 local terms energy: -400.313762 where: bonds (distance) C4'-P energy: -71.880 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -87.945 flat angles P-C4'-P energy: -53.111 tors. eta vs tors. theta energy: -122.912 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: 354 Temperature: 1.100000 Total energy: -1331.276693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.276693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.367343 (E_RNA) where: Base-Base interactions energy: -938.486 where: short stacking energy: -417.655 Base-Backbone interact. energy: -1.911 local terms energy: -391.970957 where: bonds (distance) C4'-P energy: -70.475 bonds (distance) P-C4' energy: -75.380 flat angles C4'-P-C4' energy: -76.327 flat angles P-C4'-P energy: -52.780 tors. eta vs tors. theta energy: -117.009 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: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1250.565087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.565087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.286925 (E_RNA) where: Base-Base interactions energy: -876.011 where: short stacking energy: -355.218 Base-Backbone interact. energy: -2.396 local terms energy: -372.879738 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -74.037 flat angles C4'-P-C4' energy: -83.667 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -106.902 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: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1188.906613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.906613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.767141 (E_RNA) where: Base-Base interactions energy: -868.079 where: short stacking energy: -352.255 Base-Backbone interact. energy: 0.784 local terms energy: -322.472239 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -71.985 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -99.371 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1206.595814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.595814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.774434 (E_RNA) where: Base-Base interactions energy: -835.304 where: short stacking energy: -357.019 Base-Backbone interact. energy: -3.267 local terms energy: -369.202876 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -110.386 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1181.642123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.642123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.052299 (E_RNA) where: Base-Base interactions energy: -853.447 where: short stacking energy: -360.304 Base-Backbone interact. energy: 2.062 local terms energy: -331.666477 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -80.510 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -94.566 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: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -933.065408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.065408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.404929 (E_RNA) where: Base-Base interactions energy: -653.235 where: short stacking energy: -286.470 Base-Backbone interact. energy: 1.379 local terms energy: -282.548794 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: 1.340 (S_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: 355 Temperature: 0.900000 Total energy: -1416.665692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.665692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.478172 (E_RNA) where: Base-Base interactions energy: -1005.144 where: short stacking energy: -423.620 Base-Backbone interact. energy: -1.651 local terms energy: -410.683028 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -74.114 flat angles C4'-P-C4' energy: -85.729 flat angles P-C4'-P energy: -58.293 tors. eta vs tors. theta energy: -124.468 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1399.781363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.781363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.919177 (E_RNA) where: Base-Base interactions energy: -970.156 where: short stacking energy: -419.971 Base-Backbone interact. energy: 0.855 local terms energy: -431.617865 where: bonds (distance) C4'-P energy: -73.288 bonds (distance) P-C4' energy: -70.637 flat angles C4'-P-C4' energy: -84.976 flat angles P-C4'-P energy: -70.713 tors. eta vs tors. theta energy: -132.003 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: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1359.654612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.654612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.107608 (E_RNA) where: Base-Base interactions energy: -959.146 where: short stacking energy: -407.518 Base-Backbone interact. energy: -2.149 local terms energy: -398.812270 where: bonds (distance) C4'-P energy: -76.592 bonds (distance) P-C4' energy: -74.331 flat angles C4'-P-C4' energy: -87.434 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -115.809 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1362.554973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.554973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.058087 (E_RNA) where: Base-Base interactions energy: -959.140 where: short stacking energy: -417.692 Base-Backbone interact. energy: -0.825 local terms energy: -403.093507 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -75.269 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -56.112 tors. eta vs tors. theta energy: -124.936 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: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1313.310172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.310172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.112486 (E_RNA) where: Base-Base interactions energy: -921.105 where: short stacking energy: -384.688 Base-Backbone interact. energy: -1.951 local terms energy: -391.056006 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -74.102 flat angles C4'-P-C4' energy: -78.255 flat angles P-C4'-P energy: -59.336 tors. eta vs tors. theta energy: -117.168 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1239.431527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.431527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.608781 (E_RNA) where: Base-Base interactions energy: -906.275 where: short stacking energy: -379.104 Base-Backbone interact. energy: -1.901 local terms energy: -332.432648 where: bonds (distance) C4'-P energy: -66.524 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -68.034 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -104.829 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1175.159237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.159237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.760849 (E_RNA) where: Base-Base interactions energy: -853.385 where: short stacking energy: -338.295 Base-Backbone interact. energy: 0.382 local terms energy: -322.758169 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -90.521 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1208.328778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.328778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.660405 (E_RNA) where: Base-Base interactions energy: -862.907 where: short stacking energy: -362.480 Base-Backbone interact. energy: -0.781 local terms energy: -345.971834 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -106.850 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1172.724561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.724561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.185602 (E_RNA) where: Base-Base interactions energy: -843.913 where: short stacking energy: -352.148 Base-Backbone interact. energy: -1.572 local terms energy: -327.700860 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -79.755 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -101.834 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: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -992.275241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.275241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.317576 (E_RNA) where: Base-Base interactions energy: -678.478 where: short stacking energy: -274.662 Base-Backbone interact. energy: -0.675 local terms energy: -315.164712 where: bonds (distance) C4'-P energy: -64.555 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: 2.042 (S_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: 356 Temperature: 0.900000 Total energy: -1419.917374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.917374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.657972 (E_RNA) where: Base-Base interactions energy: -996.797 where: short stacking energy: -412.077 Base-Backbone interact. energy: -2.635 local terms energy: -421.225619 where: bonds (distance) C4'-P energy: -81.267 bonds (distance) P-C4' energy: -73.070 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -63.692 tors. eta vs tors. theta energy: -123.242 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1414.989699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.989699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.921362 (E_RNA) where: Base-Base interactions energy: -996.728 where: short stacking energy: -436.464 Base-Backbone interact. energy: -1.863 local terms energy: -417.330806 where: bonds (distance) C4'-P energy: -75.374 bonds (distance) P-C4' energy: -73.776 flat angles C4'-P-C4' energy: -79.414 flat angles P-C4'-P energy: -57.050 tors. eta vs tors. theta energy: -131.717 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: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1381.122316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.122316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.052589 (E_RNA) where: Base-Base interactions energy: -969.609 where: short stacking energy: -432.687 Base-Backbone interact. energy: -1.966 local terms energy: -410.477244 where: bonds (distance) C4'-P energy: -72.802 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -88.977 flat angles P-C4'-P energy: -59.910 tors. eta vs tors. theta energy: -126.770 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: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1360.142313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.142313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.443893 (E_RNA) where: Base-Base interactions energy: -970.639 where: short stacking energy: -398.432 Base-Backbone interact. energy: -2.057 local terms energy: -387.747456 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -85.849 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -116.939 Dist. restrs. and SS energy: 0.302 (S_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: 356 Temperature: 1.100000 Total energy: -1322.990321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.990321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.438962 (E_RNA) where: Base-Base interactions energy: -925.078 where: short stacking energy: -393.645 Base-Backbone interact. energy: -0.789 local terms energy: -397.572479 where: bonds (distance) C4'-P energy: -75.557 bonds (distance) P-C4' energy: -74.041 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -52.708 tors. eta vs tors. theta energy: -110.163 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1253.714031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.714031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.031239 (E_RNA) where: Base-Base interactions energy: -893.908 where: short stacking energy: -363.545 Base-Backbone interact. energy: -2.736 local terms energy: -358.387653 where: bonds (distance) C4'-P energy: -69.589 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -79.471 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -105.379 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1205.114473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.114473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.018842 (E_RNA) where: Base-Base interactions energy: -869.640 where: short stacking energy: -346.649 Base-Backbone interact. energy: -0.070 local terms energy: -336.309001 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -67.538 flat angles C4'-P-C4' energy: -78.528 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -95.245 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1160.159256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.159256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.777959 (E_RNA) where: Base-Base interactions energy: -845.477 where: short stacking energy: -343.713 Base-Backbone interact. energy: -1.077 local terms energy: -315.224194 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -100.276 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1211.422096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.422096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.371987 (E_RNA) where: Base-Base interactions energy: -857.850 where: short stacking energy: -379.717 Base-Backbone interact. energy: -0.112 local terms energy: -357.410802 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -74.666 flat angles P-C4'-P energy: -50.608 tors. eta vs tors. theta energy: -108.392 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -989.188769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.188769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.199094 (E_RNA) where: Base-Base interactions energy: -701.842 where: short stacking energy: -285.582 Base-Backbone interact. energy: 4.684 local terms energy: -295.041026 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -64.120 flat angles C4'-P-C4' energy: -70.495 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -74.067 Dist. restrs. and SS energy: 3.010 (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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1425.581859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.581859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.712540 (E_RNA) where: Base-Base interactions energy: -997.922 where: short stacking energy: -430.697 Base-Backbone interact. energy: -1.207 local terms energy: -429.583281 where: bonds (distance) C4'-P energy: -78.780 bonds (distance) P-C4' energy: -74.012 flat angles C4'-P-C4' energy: -89.240 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -130.551 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1452.015199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.015199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.961573 (E_RNA) where: Base-Base interactions energy: -1013.329 where: short stacking energy: -444.809 Base-Backbone interact. energy: -0.584 local terms energy: -439.048784 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -79.849 flat angles C4'-P-C4' energy: -92.334 flat angles P-C4'-P energy: -62.985 tors. eta vs tors. theta energy: -136.609 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1357.884597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.884597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.236360 (E_RNA) where: Base-Base interactions energy: -954.095 where: short stacking energy: -386.326 Base-Backbone interact. energy: -0.404 local terms energy: -403.737184 where: bonds (distance) C4'-P energy: -71.579 bonds (distance) P-C4' energy: -74.877 flat angles C4'-P-C4' energy: -81.003 flat angles P-C4'-P energy: -57.016 tors. eta vs tors. theta energy: -119.263 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1321.955036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.955036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.266120 (E_RNA) where: Base-Base interactions energy: -951.468 where: short stacking energy: -402.210 Base-Backbone interact. energy: -1.658 local terms energy: -369.140436 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -73.200 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -52.881 tors. eta vs tors. theta energy: -107.658 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1304.787939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.787939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.884027 (E_RNA) where: Base-Base interactions energy: -927.063 where: short stacking energy: -392.254 Base-Backbone interact. energy: -1.890 local terms energy: -376.930189 where: bonds (distance) C4'-P energy: -69.496 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -83.577 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -114.250 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1251.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.745759 (E_RNA) where: Base-Base interactions energy: -899.522 where: short stacking energy: -378.301 Base-Backbone interact. energy: -1.048 local terms energy: -351.175732 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -65.409 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -107.728 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1204.223891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.223891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.393428 (E_RNA) where: Base-Base interactions energy: -854.574 where: short stacking energy: -350.640 Base-Backbone interact. energy: -2.070 local terms energy: -348.749160 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -60.966 flat angles C4'-P-C4' energy: -79.448 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -104.804 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1215.114289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.114289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.201540 (E_RNA) where: Base-Base interactions energy: -844.502 where: short stacking energy: -372.087 Base-Backbone interact. energy: -2.499 local terms energy: -372.201109 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -66.839 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -116.372 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1113.118835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.118835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.109898 (E_RNA) where: Base-Base interactions energy: -785.654 where: short stacking energy: -317.993 Base-Backbone interact. energy: 1.297 local terms energy: -329.752213 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -66.213 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -96.599 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -993.794039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.794039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.833670 (E_RNA) where: Base-Base interactions energy: -710.688 where: short stacking energy: -285.897 Base-Backbone interact. energy: -0.923 local terms energy: -284.223006 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -77.914 Dist. restrs. and SS energy: 2.040 (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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1441.385053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.385053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.433189 (E_RNA) where: Base-Base interactions energy: -1004.073 where: short stacking energy: -442.670 Base-Backbone interact. energy: -0.981 local terms energy: -436.379914 where: bonds (distance) C4'-P energy: -75.072 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -87.711 flat angles P-C4'-P energy: -66.259 tors. eta vs tors. theta energy: -134.243 Dist. restrs. and SS energy: 0.048 (S_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: 358 Temperature: 0.950000 Total energy: -1408.863238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.863238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.343964 (E_RNA) where: Base-Base interactions energy: -993.970 where: short stacking energy: -418.360 Base-Backbone interact. energy: -1.294 local terms energy: -414.079899 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -87.837 flat angles P-C4'-P energy: -63.982 tors. eta vs tors. theta energy: -129.376 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: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1384.058373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.058373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.284301 (E_RNA) where: Base-Base interactions energy: -976.183 where: short stacking energy: -414.612 Base-Backbone interact. energy: 0.027 local terms energy: -409.128266 where: bonds (distance) C4'-P energy: -73.100 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -83.939 flat angles P-C4'-P energy: -68.275 tors. eta vs tors. theta energy: -125.678 Dist. restrs. and SS energy: 1.226 (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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1317.912765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.912765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.865817 (E_RNA) where: Base-Base interactions energy: -939.175 where: short stacking energy: -407.374 Base-Backbone interact. energy: 0.933 local terms energy: -380.623857 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -73.856 flat angles C4'-P-C4' energy: -72.451 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -121.692 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1326.610634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.610634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.376812 (E_RNA) where: Base-Base interactions energy: -931.741 where: short stacking energy: -386.572 Base-Backbone interact. energy: -1.342 local terms energy: -394.293472 where: bonds (distance) C4'-P energy: -72.718 bonds (distance) P-C4' energy: -72.268 flat angles C4'-P-C4' energy: -73.489 flat angles P-C4'-P energy: -61.345 tors. eta vs tors. theta energy: -114.473 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1304.291560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.291560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.577494 (E_RNA) where: Base-Base interactions energy: -928.751 where: short stacking energy: -383.900 Base-Backbone interact. energy: -0.948 local terms energy: -375.879190 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -77.009 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -118.725 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1189.074469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.074469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.700430 (E_RNA) where: Base-Base interactions energy: -842.329 where: short stacking energy: -370.101 Base-Backbone interact. energy: -1.225 local terms energy: -352.146437 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -109.147 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1156.166574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.166574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.566910 (E_RNA) where: Base-Base interactions energy: -832.742 where: short stacking energy: -343.066 Base-Backbone interact. energy: -1.563 local terms energy: -323.261608 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -88.176 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: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1129.813320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.813320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.786070 (E_RNA) where: Base-Base interactions energy: -788.505 where: short stacking energy: -318.324 Base-Backbone interact. energy: -2.460 local terms energy: -339.820827 where: bonds (distance) C4'-P energy: -74.702 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -77.495 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -82.567 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1047.148380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.148380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.483644 (E_RNA) where: Base-Base interactions energy: -743.838 where: short stacking energy: -312.075 Base-Backbone interact. energy: -0.431 local terms energy: -304.214607 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -72.833 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -77.373 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1440.962954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.962954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.459252 (E_RNA) where: Base-Base interactions energy: -1005.769 where: short stacking energy: -444.439 Base-Backbone interact. energy: -0.617 local terms energy: -435.073601 where: bonds (distance) C4'-P energy: -70.224 bonds (distance) P-C4' energy: -80.634 flat angles C4'-P-C4' energy: -90.223 flat angles P-C4'-P energy: -62.455 tors. eta vs tors. theta energy: -131.537 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: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1396.723879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.723879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.932572 (E_RNA) where: Base-Base interactions energy: -992.951 where: short stacking energy: -426.168 Base-Backbone interact. energy: -2.282 local terms energy: -402.699274 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -74.434 flat angles C4'-P-C4' energy: -81.659 flat angles P-C4'-P energy: -58.781 tors. eta vs tors. theta energy: -122.565 Dist. restrs. and SS energy: 1.209 (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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1406.598291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.598291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.264497 (E_RNA) where: Base-Base interactions energy: -988.908 where: short stacking energy: -411.432 Base-Backbone interact. energy: -1.676 local terms energy: -416.680591 where: bonds (distance) C4'-P energy: -70.233 bonds (distance) P-C4' energy: -76.672 flat angles C4'-P-C4' energy: -89.496 flat angles P-C4'-P energy: -61.824 tors. eta vs tors. theta energy: -118.455 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1339.086098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.086098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.873887 (E_RNA) where: Base-Base interactions energy: -953.497 where: short stacking energy: -419.962 Base-Backbone interact. energy: -0.967 local terms energy: -385.410727 where: bonds (distance) C4'-P energy: -67.878 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -86.136 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -123.972 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1275.498929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.498929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.186959 (E_RNA) where: Base-Base interactions energy: -920.030 where: short stacking energy: -387.853 Base-Backbone interact. energy: -1.960 local terms energy: -354.197343 where: bonds (distance) C4'-P energy: -60.813 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -72.074 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -108.938 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: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1298.892293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.892293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.175501 (E_RNA) where: Base-Base interactions energy: -911.123 where: short stacking energy: -388.324 Base-Backbone interact. energy: -1.006 local terms energy: -387.047199 where: bonds (distance) C4'-P energy: -74.368 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -116.121 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1234.896698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.896698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.034679 (E_RNA) where: Base-Base interactions energy: -870.197 where: short stacking energy: -376.238 Base-Backbone interact. energy: -1.755 local terms energy: -369.082424 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -77.288 flat angles P-C4'-P energy: -60.627 tors. eta vs tors. theta energy: -102.477 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1124.964631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.964631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.718833 (E_RNA) where: Base-Base interactions energy: -785.028 where: short stacking energy: -323.780 Base-Backbone interact. energy: -1.463 local terms energy: -342.228179 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -78.506 flat angles C4'-P-C4' energy: -71.266 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -87.526 Dist. restrs. and SS energy: 3.754 (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: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1149.265688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.265688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.192731 (E_RNA) where: Base-Base interactions energy: -827.917 where: short stacking energy: -345.123 Base-Backbone interact. energy: -1.694 local terms energy: -320.582285 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -65.236 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -90.185 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1031.262301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.262301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.626842 (E_RNA) where: Base-Base interactions energy: -714.030 where: short stacking energy: -295.926 Base-Backbone interact. energy: -0.632 local terms energy: -318.964817 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -76.066 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -86.653 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1418.012731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.012731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.669174 (E_RNA) where: Base-Base interactions energy: -1000.534 where: short stacking energy: -415.914 Base-Backbone interact. energy: 1.694 local terms energy: -419.829380 where: bonds (distance) C4'-P energy: -65.918 bonds (distance) P-C4' energy: -78.096 flat angles C4'-P-C4' energy: -91.578 flat angles P-C4'-P energy: -64.136 tors. eta vs tors. theta energy: -120.100 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1400.822489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.822489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.167864 (E_RNA) where: Base-Base interactions energy: -980.878 where: short stacking energy: -426.205 Base-Backbone interact. energy: -1.093 local terms energy: -419.197055 where: bonds (distance) C4'-P energy: -64.162 bonds (distance) P-C4' energy: -82.445 flat angles C4'-P-C4' energy: -87.416 flat angles P-C4'-P energy: -57.541 tors. eta vs tors. theta energy: -127.632 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1378.552951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.552951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.066829 (E_RNA) where: Base-Base interactions energy: -985.207 where: short stacking energy: -423.360 Base-Backbone interact. energy: -2.032 local terms energy: -391.827629 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -91.299 flat angles P-C4'-P energy: -61.798 tors. eta vs tors. theta energy: -119.199 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: 360 Temperature: 1.050000 Total energy: -1339.809283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.809283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.496460 (E_RNA) where: Base-Base interactions energy: -953.027 where: short stacking energy: -409.104 Base-Backbone interact. energy: -0.904 local terms energy: -386.566203 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -76.600 flat angles C4'-P-C4' energy: -85.878 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -115.368 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: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1281.765321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.765321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.762470 (E_RNA) where: Base-Base interactions energy: -910.502 where: short stacking energy: -405.409 Base-Backbone interact. energy: 0.187 local terms energy: -372.448376 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -75.554 flat angles C4'-P-C4' energy: -84.332 flat angles P-C4'-P energy: -50.304 tors. eta vs tors. theta energy: -112.170 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: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1227.904759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.904759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.371457 (E_RNA) where: Base-Base interactions energy: -851.849 where: short stacking energy: -353.121 Base-Backbone interact. energy: 0.391 local terms energy: -376.913763 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -73.188 flat angles C4'-P-C4' energy: -81.953 flat angles P-C4'-P energy: -53.999 tors. eta vs tors. theta energy: -105.858 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1213.054699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.054699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.531637 (E_RNA) where: Base-Base interactions energy: -852.619 where: short stacking energy: -368.480 Base-Backbone interact. energy: -1.860 local terms energy: -363.052744 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -76.131 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -108.300 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1184.130387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.130387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.838331 (E_RNA) where: Base-Base interactions energy: -872.936 where: short stacking energy: -381.255 Base-Backbone interact. energy: -2.232 local terms energy: -313.670001 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -73.796 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -98.979 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1135.376903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.376903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.804854 (E_RNA) where: Base-Base interactions energy: -805.651 where: short stacking energy: -310.766 Base-Backbone interact. energy: -0.950 local terms energy: -329.203716 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -75.731 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -87.621 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -981.191190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.191190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.907115 (E_RNA) where: Base-Base interactions energy: -688.867 where: short stacking energy: -269.692 Base-Backbone interact. energy: 3.136 local terms energy: -297.176132 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -62.011 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 1.716 (S_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: 361 Temperature: 0.900000 Total energy: -1423.916442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.916442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.695477 (E_RNA) where: Base-Base interactions energy: -995.024 where: short stacking energy: -417.687 Base-Backbone interact. energy: -2.467 local terms energy: -427.204490 where: bonds (distance) C4'-P energy: -75.765 bonds (distance) P-C4' energy: -77.749 flat angles C4'-P-C4' energy: -88.362 flat angles P-C4'-P energy: -68.337 tors. eta vs tors. theta energy: -116.991 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1412.151652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.151652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.493128 (E_RNA) where: Base-Base interactions energy: -994.580 where: short stacking energy: -446.173 Base-Backbone interact. energy: -0.742 local terms energy: -417.172011 where: bonds (distance) C4'-P energy: -75.689 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -93.533 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -125.206 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: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1399.808852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.808852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.716599 (E_RNA) where: Base-Base interactions energy: -970.084 where: short stacking energy: -417.380 Base-Backbone interact. energy: -0.694 local terms energy: -429.938740 where: bonds (distance) C4'-P energy: -77.429 bonds (distance) P-C4' energy: -79.932 flat angles C4'-P-C4' energy: -89.359 flat angles P-C4'-P energy: -63.283 tors. eta vs tors. theta energy: -119.935 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1297.877615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.877615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.497492 (E_RNA) where: Base-Base interactions energy: -919.716 where: short stacking energy: -391.375 Base-Backbone interact. energy: -0.759 local terms energy: -380.022586 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -74.204 flat angles C4'-P-C4' energy: -80.581 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -109.337 Dist. restrs. and SS energy: 2.620 (S_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: 361 Temperature: 1.100000 Total energy: -1300.811204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.811204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.221444 (E_RNA) where: Base-Base interactions energy: -912.967 where: short stacking energy: -387.747 Base-Backbone interact. energy: -0.529 local terms energy: -387.725457 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -69.109 flat angles C4'-P-C4' energy: -83.501 flat angles P-C4'-P energy: -63.550 tors. eta vs tors. theta energy: -109.802 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: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1248.855714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.855714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.896113 (E_RNA) where: Base-Base interactions energy: -880.212 where: short stacking energy: -369.323 Base-Backbone interact. energy: 0.717 local terms energy: -372.401398 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -58.253 flat angles C4'-P-C4' energy: -83.285 flat angles P-C4'-P energy: -58.299 tors. eta vs tors. theta energy: -108.055 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1189.702734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.702734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.443433 (E_RNA) where: Base-Base interactions energy: -848.248 where: short stacking energy: -356.724 Base-Backbone interact. energy: -0.418 local terms energy: -341.777721 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -63.024 flat angles C4'-P-C4' energy: -74.057 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -104.703 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1167.614584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.614584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.427410 (E_RNA) where: Base-Base interactions energy: -827.352 where: short stacking energy: -352.491 Base-Backbone interact. energy: -1.473 local terms energy: -340.602630 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -69.054 flat angles C4'-P-C4' energy: -74.775 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -91.043 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1165.335537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.335537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.080036 (E_RNA) where: Base-Base interactions energy: -824.897 where: short stacking energy: -343.755 Base-Backbone interact. energy: -0.937 local terms energy: -340.246140 where: bonds (distance) C4'-P energy: -69.975 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -73.461 flat angles P-C4'-P energy: -48.249 tors. eta vs tors. theta energy: -92.025 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -997.726482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.726482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.915159 (E_RNA) where: Base-Base interactions energy: -702.353 where: short stacking energy: -296.192 Base-Backbone interact. energy: -0.890 local terms energy: -295.672539 where: bonds (distance) C4'-P energy: -70.008 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -45.259 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: 1.189 (S_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: 362 Temperature: 0.900000 Total energy: -1441.190579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.190579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.105158 (E_RNA) where: Base-Base interactions energy: -1015.507 where: short stacking energy: -431.811 Base-Backbone interact. energy: -1.936 local terms energy: -424.661824 where: bonds (distance) C4'-P energy: -79.380 bonds (distance) P-C4' energy: -67.661 flat angles C4'-P-C4' energy: -93.396 flat angles P-C4'-P energy: -63.308 tors. eta vs tors. theta energy: -120.917 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: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1416.721802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.721802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.332011 (E_RNA) where: Base-Base interactions energy: -998.449 where: short stacking energy: -437.223 Base-Backbone interact. energy: -1.367 local terms energy: -417.516042 where: bonds (distance) C4'-P energy: -69.855 bonds (distance) P-C4' energy: -78.580 flat angles C4'-P-C4' energy: -88.432 flat angles P-C4'-P energy: -61.750 tors. eta vs tors. theta energy: -118.900 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1378.003723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.003723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.320716 (E_RNA) where: Base-Base interactions energy: -974.511 where: short stacking energy: -425.844 Base-Backbone interact. energy: -2.035 local terms energy: -401.774300 where: bonds (distance) C4'-P energy: -61.347 bonds (distance) P-C4' energy: -80.555 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -52.366 tors. eta vs tors. theta energy: -125.592 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: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1346.101924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.101924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.777631 (E_RNA) where: Base-Base interactions energy: -947.353 where: short stacking energy: -401.403 Base-Backbone interact. energy: -0.890 local terms energy: -402.535420 where: bonds (distance) C4'-P energy: -73.558 bonds (distance) P-C4' energy: -77.122 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -120.675 Dist. restrs. and SS energy: 4.676 (S_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: 362 Temperature: 1.100000 Total energy: -1299.857696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.857696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.375350 (E_RNA) where: Base-Base interactions energy: -898.181 where: short stacking energy: -396.268 Base-Backbone interact. energy: -0.814 local terms energy: -401.380493 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -78.538 flat angles P-C4'-P energy: -62.958 tors. eta vs tors. theta energy: -119.371 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1245.827060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.827060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.296865 (E_RNA) where: Base-Base interactions energy: -871.086 where: short stacking energy: -350.526 Base-Backbone interact. energy: 2.748 local terms energy: -380.958044 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -75.206 flat angles C4'-P-C4' energy: -80.619 flat angles P-C4'-P energy: -55.258 tors. eta vs tors. theta energy: -105.249 Dist. restrs. and SS energy: 3.470 (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: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1215.800036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.800036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.658862 (E_RNA) where: Base-Base interactions energy: -863.015 where: short stacking energy: -356.173 Base-Backbone interact. energy: -0.706 local terms energy: -352.938103 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -73.753 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -103.049 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1145.718669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.718669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.840756 (E_RNA) where: Base-Base interactions energy: -811.131 where: short stacking energy: -333.102 Base-Backbone interact. energy: 3.909 local terms energy: -339.618453 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -71.963 flat angles C4'-P-C4' energy: -74.029 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -94.797 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1166.477674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.477674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.445172 (E_RNA) where: Base-Base interactions energy: -830.444 where: short stacking energy: -356.921 Base-Backbone interact. energy: -0.895 local terms energy: -336.105511 where: bonds (distance) C4'-P energy: -66.134 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -46.454 tors. eta vs tors. theta energy: -97.929 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1060.428458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.428458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.900233 (E_RNA) where: Base-Base interactions energy: -737.742 where: short stacking energy: -302.919 Base-Backbone interact. energy: 0.631 local terms energy: -324.789244 where: bonds (distance) C4'-P energy: -64.352 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -82.893 Dist. restrs. and SS energy: 1.472 (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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1443.517266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.517266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.043517 (E_RNA) where: Base-Base interactions energy: -1018.704 where: short stacking energy: -441.514 Base-Backbone interact. energy: -2.473 local terms energy: -422.866801 where: bonds (distance) C4'-P energy: -77.701 bonds (distance) P-C4' energy: -68.713 flat angles C4'-P-C4' energy: -86.274 flat angles P-C4'-P energy: -64.310 tors. eta vs tors. theta energy: -125.869 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1413.727185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.727185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.642675 (E_RNA) where: Base-Base interactions energy: -962.065 where: short stacking energy: -415.735 Base-Backbone interact. energy: -2.075 local terms energy: -450.502150 where: bonds (distance) C4'-P energy: -81.977 bonds (distance) P-C4' energy: -84.106 flat angles C4'-P-C4' energy: -90.122 flat angles P-C4'-P energy: -63.110 tors. eta vs tors. theta energy: -131.187 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1395.661878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.661878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.915104 (E_RNA) where: Base-Base interactions energy: -976.160 where: short stacking energy: -422.495 Base-Backbone interact. energy: -1.572 local terms energy: -419.182694 where: bonds (distance) C4'-P energy: -80.653 bonds (distance) P-C4' energy: -64.360 flat angles C4'-P-C4' energy: -81.128 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -126.916 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1337.061979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.061979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.223887 (E_RNA) where: Base-Base interactions energy: -952.763 where: short stacking energy: -433.269 Base-Backbone interact. energy: -1.229 local terms energy: -384.231654 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -73.911 flat angles C4'-P-C4' energy: -81.309 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -124.210 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1310.631237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.631237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.029094 (E_RNA) where: Base-Base interactions energy: -911.823 where: short stacking energy: -387.130 Base-Backbone interact. energy: 1.337 local terms energy: -400.543583 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -85.971 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -114.814 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1242.989832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.989832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.691690 (E_RNA) where: Base-Base interactions energy: -892.437 where: short stacking energy: -366.725 Base-Backbone interact. energy: -2.195 local terms energy: -352.059377 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -101.754 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: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1228.464886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.464886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.008770 (E_RNA) where: Base-Base interactions energy: -858.024 where: short stacking energy: -342.210 Base-Backbone interact. energy: -1.126 local terms energy: -369.858657 where: bonds (distance) C4'-P energy: -65.234 bonds (distance) P-C4' energy: -69.402 flat angles C4'-P-C4' energy: -69.006 flat angles P-C4'-P energy: -63.790 tors. eta vs tors. theta energy: -102.426 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1196.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.276965 (E_RNA) where: Base-Base interactions energy: -864.434 where: short stacking energy: -355.367 Base-Backbone interact. energy: 0.535 local terms energy: -333.378350 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -49.575 tors. eta vs tors. theta energy: -106.970 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: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1149.088392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.088392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.709199 (E_RNA) where: Base-Base interactions energy: -799.453 where: short stacking energy: -341.710 Base-Backbone interact. energy: -1.927 local terms energy: -350.328939 where: bonds (distance) C4'-P energy: -66.471 bonds (distance) P-C4' energy: -60.161 flat angles C4'-P-C4' energy: -71.391 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -101.262 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1051.733444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.733444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.845063 (E_RNA) where: Base-Base interactions energy: -749.471 where: short stacking energy: -304.078 Base-Backbone interact. energy: 2.293 local terms energy: -305.666633 where: bonds (distance) C4'-P energy: -62.556 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -77.983 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1445.681775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.681775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.187311 (E_RNA) where: Base-Base interactions energy: -1019.239 where: short stacking energy: -453.651 Base-Backbone interact. energy: -1.378 local terms energy: -425.570316 where: bonds (distance) C4'-P energy: -73.370 bonds (distance) P-C4' energy: -76.815 flat angles C4'-P-C4' energy: -89.222 flat angles P-C4'-P energy: -58.126 tors. eta vs tors. theta energy: -128.038 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: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1417.868639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.868639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.494939 (E_RNA) where: Base-Base interactions energy: -991.180 where: short stacking energy: -431.275 Base-Backbone interact. energy: -1.858 local terms energy: -425.457486 where: bonds (distance) C4'-P energy: -72.980 bonds (distance) P-C4' energy: -78.642 flat angles C4'-P-C4' energy: -89.769 flat angles P-C4'-P energy: -57.270 tors. eta vs tors. theta energy: -126.796 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: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1384.457956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.457956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.348639 (E_RNA) where: Base-Base interactions energy: -967.153 where: short stacking energy: -409.620 Base-Backbone interact. energy: -0.075 local terms energy: -418.120450 where: bonds (distance) C4'-P energy: -78.618 bonds (distance) P-C4' energy: -70.141 flat angles C4'-P-C4' energy: -85.061 flat angles P-C4'-P energy: -56.376 tors. eta vs tors. theta energy: -127.925 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1309.913672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.913672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.238348 (E_RNA) where: Base-Base interactions energy: -932.416 where: short stacking energy: -403.193 Base-Backbone interact. energy: 1.628 local terms energy: -380.450389 where: bonds (distance) C4'-P energy: -64.172 bonds (distance) P-C4' energy: -61.238 flat angles C4'-P-C4' energy: -84.100 flat angles P-C4'-P energy: -59.573 tors. eta vs tors. theta energy: -111.368 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1301.436906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.436906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.104379 (E_RNA) where: Base-Base interactions energy: -898.962 where: short stacking energy: -386.163 Base-Backbone interact. energy: 1.221 local terms energy: -404.363430 where: bonds (distance) C4'-P energy: -63.604 bonds (distance) P-C4' energy: -73.142 flat angles C4'-P-C4' energy: -79.489 flat angles P-C4'-P energy: -64.296 tors. eta vs tors. theta energy: -123.832 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: 364 Temperature: 1.150000 Total energy: -1207.124353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.124353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.607290 (E_RNA) where: Base-Base interactions energy: -855.162 where: short stacking energy: -335.215 Base-Backbone interact. energy: -1.679 local terms energy: -354.765627 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -72.251 flat angles C4'-P-C4' energy: -68.857 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -98.806 Dist. restrs. and SS energy: 4.483 (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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1214.609925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.609925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.722207 (E_RNA) where: Base-Base interactions energy: -854.143 where: short stacking energy: -358.076 Base-Backbone interact. energy: -1.575 local terms energy: -360.005085 where: bonds (distance) C4'-P energy: -62.626 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -77.746 flat angles P-C4'-P energy: -56.388 tors. eta vs tors. theta energy: -100.278 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1175.623724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.623724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.624208 (E_RNA) where: Base-Base interactions energy: -820.430 where: short stacking energy: -329.038 Base-Backbone interact. energy: -2.403 local terms energy: -353.790958 where: bonds (distance) C4'-P energy: -67.848 bonds (distance) P-C4' energy: -67.189 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -98.981 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1037.939576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.939576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.682867 (E_RNA) where: Base-Base interactions energy: -723.865 where: short stacking energy: -289.055 Base-Backbone interact. energy: -1.203 local terms energy: -313.613904 where: bonds (distance) C4'-P energy: -74.559 bonds (distance) P-C4' energy: -65.770 flat angles C4'-P-C4' energy: -62.291 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -69.806 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1107.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.181715 (E_RNA) where: Base-Base interactions energy: -782.989 where: short stacking energy: -313.061 Base-Backbone interact. energy: -0.886 local terms energy: -324.306666 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -87.704 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1446.933497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.933497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.589567 (E_RNA) where: Base-Base interactions energy: -1011.692 where: short stacking energy: -426.705 Base-Backbone interact. energy: 0.197 local terms energy: -436.093914 where: bonds (distance) C4'-P energy: -78.874 bonds (distance) P-C4' energy: -80.164 flat angles C4'-P-C4' energy: -90.492 flat angles P-C4'-P energy: -60.121 tors. eta vs tors. theta energy: -126.444 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: 365 Temperature: 0.950000 Total energy: -1411.896240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.896240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.390394 (E_RNA) where: Base-Base interactions energy: -979.113 where: short stacking energy: -407.857 Base-Backbone interact. energy: -2.553 local terms energy: -430.724278 where: bonds (distance) C4'-P energy: -75.416 bonds (distance) P-C4' energy: -81.023 flat angles C4'-P-C4' energy: -93.289 flat angles P-C4'-P energy: -64.089 tors. eta vs tors. theta energy: -116.907 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1378.743840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.743840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.004944 (E_RNA) where: Base-Base interactions energy: -975.768 where: short stacking energy: -426.008 Base-Backbone interact. energy: -1.178 local terms energy: -402.059091 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -64.256 flat angles C4'-P-C4' energy: -84.503 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -128.007 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: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1327.642897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.642897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.258143 (E_RNA) where: Base-Base interactions energy: -930.116 where: short stacking energy: -408.811 Base-Backbone interact. energy: -0.992 local terms energy: -397.150297 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -76.236 flat angles C4'-P-C4' energy: -83.173 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -123.406 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1259.994612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.994612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.162742 (E_RNA) where: Base-Base interactions energy: -876.538 where: short stacking energy: -367.038 Base-Backbone interact. energy: -0.177 local terms energy: -386.448254 where: bonds (distance) C4'-P energy: -75.842 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -108.963 Dist. restrs. and SS energy: 3.168 (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: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1279.978434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.978434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.135895 (E_RNA) where: Base-Base interactions energy: -912.529 where: short stacking energy: -394.510 Base-Backbone interact. energy: 0.789 local terms energy: -369.395722 where: bonds (distance) C4'-P energy: -61.324 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -50.375 tors. eta vs tors. theta energy: -110.559 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1184.139814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.139814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.259555 (E_RNA) where: Base-Base interactions energy: -842.626 where: short stacking energy: -332.740 Base-Backbone interact. energy: -2.310 local terms energy: -343.323651 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -64.591 flat angles C4'-P-C4' energy: -79.048 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -92.678 Dist. restrs. and SS energy: 4.120 (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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1172.711168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.711168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.509144 (E_RNA) where: Base-Base interactions energy: -826.057 where: short stacking energy: -331.028 Base-Backbone interact. energy: -1.426 local terms energy: -346.026122 where: bonds (distance) C4'-P energy: -64.731 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -79.508 flat angles P-C4'-P energy: -49.759 tors. eta vs tors. theta energy: -98.560 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: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1004.254915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.254915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.641512 (E_RNA) where: Base-Base interactions energy: -700.137 where: short stacking energy: -293.491 Base-Backbone interact. energy: -0.951 local terms energy: -304.553622 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -69.649 flat angles C4'-P-C4' energy: -63.366 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -81.275 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1016.624617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.624617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.970497 (E_RNA) where: Base-Base interactions energy: -727.941 where: short stacking energy: -275.449 Base-Backbone interact. energy: -0.769 local terms energy: -289.260606 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -67.665 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -81.654 Dist. restrs. and SS energy: 1.346 (S_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: -1460.537214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.537214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.503551 (E_RNA) where: Base-Base interactions energy: -1001.614 where: short stacking energy: -428.573 Base-Backbone interact. energy: -1.738 local terms energy: -458.151835 where: bonds (distance) C4'-P energy: -75.779 bonds (distance) P-C4' energy: -84.423 flat angles C4'-P-C4' energy: -97.018 flat angles P-C4'-P energy: -72.577 tors. eta vs tors. theta energy: -128.355 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1396.842660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.842660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.405390 (E_RNA) where: Base-Base interactions energy: -973.035 where: short stacking energy: -410.416 Base-Backbone interact. energy: -1.781 local terms energy: -422.589808 where: bonds (distance) C4'-P energy: -86.366 bonds (distance) P-C4' energy: -68.076 flat angles C4'-P-C4' energy: -85.500 flat angles P-C4'-P energy: -61.234 tors. eta vs tors. theta energy: -121.414 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: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1335.183944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.183944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.119127 (E_RNA) where: Base-Base interactions energy: -942.366 where: short stacking energy: -423.055 Base-Backbone interact. energy: -1.718 local terms energy: -392.035200 where: bonds (distance) C4'-P energy: -66.738 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -60.546 tors. eta vs tors. theta energy: -126.706 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1351.695810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.695810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.812749 (E_RNA) where: Base-Base interactions energy: -959.828 where: short stacking energy: -434.289 Base-Backbone interact. energy: -0.082 local terms energy: -392.902919 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -78.103 flat angles C4'-P-C4' energy: -84.948 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -120.106 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: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1304.513225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.513225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.291771 (E_RNA) where: Base-Base interactions energy: -936.172 where: short stacking energy: -399.082 Base-Backbone interact. energy: -0.115 local terms energy: -369.004579 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -56.895 tors. eta vs tors. theta energy: -108.322 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1259.379502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.379502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.977783 (E_RNA) where: Base-Base interactions energy: -899.054 where: short stacking energy: -375.332 Base-Backbone interact. energy: 1.383 local terms energy: -364.306831 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -61.352 flat angles C4'-P-C4' energy: -85.338 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -108.822 Dist. restrs. and SS energy: 2.598 (S_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: 366 Temperature: 1.200000 Total energy: -1194.506881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.506881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.179324 (E_RNA) where: Base-Base interactions energy: -855.496 where: short stacking energy: -351.936 Base-Backbone interact. energy: -1.047 local terms energy: -338.636341 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -98.791 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1157.308515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.308515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.277914 (E_RNA) where: Base-Base interactions energy: -828.926 where: short stacking energy: -327.037 Base-Backbone interact. energy: -0.596 local terms energy: -331.756085 where: bonds (distance) C4'-P energy: -73.969 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -90.678 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1077.196044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.196044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.259408 (E_RNA) where: Base-Base interactions energy: -756.958 where: short stacking energy: -305.512 Base-Backbone interact. energy: -1.692 local terms energy: -319.608726 where: bonds (distance) C4'-P energy: -74.935 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -85.336 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -987.436098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.436098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.503415 (E_RNA) where: Base-Base interactions energy: -707.390 where: short stacking energy: -293.895 Base-Backbone interact. energy: -1.908 local terms energy: -279.205533 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -67.180 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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1457.335018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.335018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.623739 (E_RNA) where: Base-Base interactions energy: -1036.436 where: short stacking energy: -450.093 Base-Backbone interact. energy: -0.811 local terms energy: -420.377143 where: bonds (distance) C4'-P energy: -72.594 bonds (distance) P-C4' energy: -71.414 flat angles C4'-P-C4' energy: -87.470 flat angles P-C4'-P energy: -54.622 tors. eta vs tors. theta energy: -134.276 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: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1435.393808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.393808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.350431 (E_RNA) where: Base-Base interactions energy: -1010.475 where: short stacking energy: -446.899 Base-Backbone interact. energy: -2.574 local terms energy: -423.301971 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -91.074 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: -128.131 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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1356.817005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.817005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.215050 (E_RNA) where: Base-Base interactions energy: -946.045 where: short stacking energy: -411.388 Base-Backbone interact. energy: 3.187 local terms energy: -414.356612 where: bonds (distance) C4'-P energy: -65.860 bonds (distance) P-C4' energy: -81.136 flat angles C4'-P-C4' energy: -84.988 flat angles P-C4'-P energy: -59.055 tors. eta vs tors. theta energy: -123.318 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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1356.648982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.648982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.411406 (E_RNA) where: Base-Base interactions energy: -966.761 where: short stacking energy: -427.266 Base-Backbone interact. energy: 0.198 local terms energy: -390.848719 where: bonds (distance) C4'-P energy: -73.049 bonds (distance) P-C4' energy: -71.557 flat angles C4'-P-C4' energy: -89.254 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -110.814 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1289.545326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.545326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.242802 (E_RNA) where: Base-Base interactions energy: -903.704 where: short stacking energy: -388.605 Base-Backbone interact. energy: -0.722 local terms energy: -385.817034 where: bonds (distance) C4'-P energy: -69.934 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -78.445 flat angles P-C4'-P energy: -52.253 tors. eta vs tors. theta energy: -119.056 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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1263.398480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.398480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.339184 (E_RNA) where: Base-Base interactions energy: -909.794 where: short stacking energy: -392.747 Base-Backbone interact. energy: -0.231 local terms energy: -354.314179 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -75.792 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -111.016 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1190.791624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.791624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.021507 (E_RNA) where: Base-Base interactions energy: -850.523 where: short stacking energy: -350.464 Base-Backbone interact. energy: -1.766 local terms energy: -339.731950 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -70.069 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -102.279 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1140.311665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.311665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.373167 (E_RNA) where: Base-Base interactions energy: -803.756 where: short stacking energy: -321.701 Base-Backbone interact. energy: -1.938 local terms energy: -335.679199 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -75.898 flat angles P-C4'-P energy: -55.467 tors. eta vs tors. theta energy: -89.809 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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1065.163025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.163025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.766510 (E_RNA) where: Base-Base interactions energy: -750.070 where: short stacking energy: -313.124 Base-Backbone interact. energy: -2.374 local terms energy: -314.322679 where: bonds (distance) C4'-P energy: -63.873 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -92.042 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: 367 Temperature: 1.350000 Total energy: -1029.954469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.954469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.030002 (E_RNA) where: Base-Base interactions energy: -756.925 where: short stacking energy: -301.551 Base-Backbone interact. energy: -2.832 local terms energy: -271.273111 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -75.142 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1454.732643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.732643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.250021 (E_RNA) where: Base-Base interactions energy: -1019.680 where: short stacking energy: -447.254 Base-Backbone interact. energy: -1.272 local terms energy: -434.298585 where: bonds (distance) C4'-P energy: -71.990 bonds (distance) P-C4' energy: -83.233 flat angles C4'-P-C4' energy: -83.603 flat angles P-C4'-P energy: -59.268 tors. eta vs tors. theta energy: -136.204 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1413.077153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.077153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.476880 (E_RNA) where: Base-Base interactions energy: -998.987 where: short stacking energy: -428.039 Base-Backbone interact. energy: 1.163 local terms energy: -415.652833 where: bonds (distance) C4'-P energy: -76.498 bonds (distance) P-C4' energy: -73.755 flat angles C4'-P-C4' energy: -86.360 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -126.074 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: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1377.026646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.026646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.576459 (E_RNA) where: Base-Base interactions energy: -976.222 where: short stacking energy: -428.073 Base-Backbone interact. energy: -1.384 local terms energy: -400.970831 where: bonds (distance) C4'-P energy: -76.828 bonds (distance) P-C4' energy: -72.242 flat angles C4'-P-C4' energy: -81.990 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -116.929 Dist. restrs. and SS energy: 1.550 (S_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: 368 Temperature: 1.050000 Total energy: -1325.757649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.757649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.125102 (E_RNA) where: Base-Base interactions energy: -912.641 where: short stacking energy: -391.334 Base-Backbone interact. energy: -1.838 local terms energy: -411.645444 where: bonds (distance) C4'-P energy: -74.306 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -84.207 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -113.428 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1274.100245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.100245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.026455 (E_RNA) where: Base-Base interactions energy: -885.240 where: short stacking energy: -364.453 Base-Backbone interact. energy: -0.901 local terms energy: -388.886070 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -70.066 flat angles C4'-P-C4' energy: -82.540 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -115.732 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1256.009824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.009824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.310300 (E_RNA) where: Base-Base interactions energy: -886.809 where: short stacking energy: -364.142 Base-Backbone interact. energy: -0.989 local terms energy: -368.512488 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -74.586 flat angles C4'-P-C4' energy: -78.695 flat angles P-C4'-P energy: -53.388 tors. eta vs tors. theta energy: -98.442 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1190.193556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.193556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.756951 (E_RNA) where: Base-Base interactions energy: -846.676 where: short stacking energy: -344.885 Base-Backbone interact. energy: -1.609 local terms energy: -342.472442 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -82.762 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -96.561 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1202.900497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.900497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.546052 (E_RNA) where: Base-Base interactions energy: -862.056 where: short stacking energy: -349.054 Base-Backbone interact. energy: -0.454 local terms energy: -341.035207 where: bonds (distance) C4'-P energy: -66.530 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -80.780 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -94.117 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1090.257936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.257936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.101646 (E_RNA) where: Base-Base interactions energy: -769.312 where: short stacking energy: -311.069 Base-Backbone interact. energy: -0.732 local terms energy: -322.057917 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -91.374 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. 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: -1011.934089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.934089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.904498 (E_RNA) where: Base-Base interactions energy: -726.734 where: short stacking energy: -288.305 Base-Backbone interact. energy: -1.600 local terms energy: -284.570630 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -78.196 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1435.041622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.041622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.803424 (E_RNA) where: Base-Base interactions energy: -1010.382 where: short stacking energy: -438.383 Base-Backbone interact. energy: 0.910 local terms energy: -426.331381 where: bonds (distance) C4'-P energy: -75.354 bonds (distance) P-C4' energy: -73.964 flat angles C4'-P-C4' energy: -84.153 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -133.420 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: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1424.346353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.346353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.776774 (E_RNA) where: Base-Base interactions energy: -997.019 where: short stacking energy: -433.258 Base-Backbone interact. energy: 1.166 local terms energy: -428.923691 where: bonds (distance) C4'-P energy: -70.839 bonds (distance) P-C4' energy: -71.670 flat angles C4'-P-C4' energy: -87.756 flat angles P-C4'-P energy: -70.298 tors. eta vs tors. theta energy: -128.361 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1390.817347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.817347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.264986 (E_RNA) where: Base-Base interactions energy: -975.163 where: short stacking energy: -417.740 Base-Backbone interact. energy: -1.009 local terms energy: -415.093148 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -67.823 flat angles C4'-P-C4' energy: -86.214 flat angles P-C4'-P energy: -63.391 tors. eta vs tors. theta energy: -133.012 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1301.784826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.784826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.436250 (E_RNA) where: Base-Base interactions energy: -915.478 where: short stacking energy: -401.158 Base-Backbone interact. energy: -2.451 local terms energy: -384.507399 where: bonds (distance) C4'-P energy: -69.314 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -78.272 flat angles P-C4'-P energy: -54.023 tors. eta vs tors. theta energy: -109.516 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1291.881357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.881357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.766710 (E_RNA) where: Base-Base interactions energy: -911.753 where: short stacking energy: -394.585 Base-Backbone interact. energy: -0.602 local terms energy: -380.411304 where: bonds (distance) C4'-P energy: -73.838 bonds (distance) P-C4' energy: -71.574 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -121.597 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1244.302106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.302106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.165995 (E_RNA) where: Base-Base interactions energy: -904.649 where: short stacking energy: -360.512 Base-Backbone interact. energy: -1.072 local terms energy: -339.445266 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -99.956 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1195.346863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.346863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.645554 (E_RNA) where: Base-Base interactions energy: -835.342 where: short stacking energy: -344.380 Base-Backbone interact. energy: -0.582 local terms energy: -362.721806 where: bonds (distance) C4'-P energy: -62.384 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -108.561 Dist. restrs. and SS energy: 3.299 (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: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1150.247062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.247062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.838445 (E_RNA) where: Base-Base interactions energy: -806.784 where: short stacking energy: -333.561 Base-Backbone interact. energy: 0.976 local terms energy: -345.030223 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -50.392 tors. eta vs tors. theta energy: -94.907 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1071.059491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.059491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.205295 (E_RNA) where: Base-Base interactions energy: -746.919 where: short stacking energy: -303.775 Base-Backbone interact. energy: 1.267 local terms energy: -327.552857 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -74.168 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: 2.146 (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: 369 Temperature: 1.350000 Total energy: -1003.871715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.871715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.654378 (E_RNA) where: Base-Base interactions energy: -697.703 where: short stacking energy: -297.730 Base-Backbone interact. energy: -1.774 local terms energy: -305.176661 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -78.147 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -82.238 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1431.925207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.925207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.799998 (E_RNA) where: Base-Base interactions energy: -1002.270 where: short stacking energy: -442.990 Base-Backbone interact. energy: -0.323 local terms energy: -430.206454 where: bonds (distance) C4'-P energy: -75.039 bonds (distance) P-C4' energy: -76.343 flat angles C4'-P-C4' energy: -88.751 flat angles P-C4'-P energy: -62.402 tors. eta vs tors. theta energy: -127.671 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1434.543872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.543872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.002921 (E_RNA) where: Base-Base interactions energy: -1011.144 where: short stacking energy: -444.731 Base-Backbone interact. energy: -0.682 local terms energy: -423.176993 where: bonds (distance) C4'-P energy: -70.247 bonds (distance) P-C4' energy: -76.973 flat angles C4'-P-C4' energy: -90.116 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -128.238 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1379.284073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.284073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.563661 (E_RNA) where: Base-Base interactions energy: -991.358 where: short stacking energy: -410.686 Base-Backbone interact. energy: 0.808 local terms energy: -390.014308 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -85.777 flat angles P-C4'-P energy: -55.454 tors. eta vs tors. theta energy: -125.200 Dist. restrs. and SS energy: 1.280 (S_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: 370 Temperature: 1.050000 Total energy: -1340.635927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.635927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.029654 (E_RNA) where: Base-Base interactions energy: -939.097 where: short stacking energy: -412.091 Base-Backbone interact. energy: -1.809 local terms energy: -400.123455 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -75.465 flat angles C4'-P-C4' energy: -95.670 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -111.341 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1296.985779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.985779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.395644 (E_RNA) where: Base-Base interactions energy: -905.818 where: short stacking energy: -390.633 Base-Backbone interact. energy: -0.694 local terms energy: -390.884137 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -76.827 flat angles C4'-P-C4' energy: -81.561 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -115.699 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1231.772801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.772801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.175141 (E_RNA) where: Base-Base interactions energy: -887.748 where: short stacking energy: -369.934 Base-Backbone interact. energy: -1.159 local terms energy: -343.268030 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -64.262 flat angles C4'-P-C4' energy: -75.586 flat angles P-C4'-P energy: -58.398 tors. eta vs tors. theta energy: -101.771 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1199.576742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.576742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.275907 (E_RNA) where: Base-Base interactions energy: -862.750 where: short stacking energy: -347.668 Base-Backbone interact. energy: 0.028 local terms energy: -337.553568 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -80.084 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -98.618 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1120.074577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.074577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.580605 (E_RNA) where: Base-Base interactions energy: -797.947 where: short stacking energy: -311.365 Base-Backbone interact. energy: -2.663 local terms energy: -319.970595 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -86.324 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: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1121.532301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.532301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.157836 (E_RNA) where: Base-Base interactions energy: -818.843 where: short stacking energy: -336.140 Base-Backbone interact. energy: 2.456 local terms energy: -305.770525 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -63.703 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -92.111 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: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -971.727705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.727705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.462079 (E_RNA) where: Base-Base interactions energy: -683.112 where: short stacking energy: -257.794 Base-Backbone interact. energy: -0.339 local terms energy: -290.011403 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -65.146 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -60.349 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1450.403458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.403458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.000515 (E_RNA) where: Base-Base interactions energy: -1011.603 where: short stacking energy: -433.503 Base-Backbone interact. energy: 0.736 local terms energy: -440.133274 where: bonds (distance) C4'-P energy: -80.347 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -94.893 flat angles P-C4'-P energy: -61.620 tors. eta vs tors. theta energy: -132.891 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1416.021426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.021426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.822286 (E_RNA) where: Base-Base interactions energy: -987.345 where: short stacking energy: -436.973 Base-Backbone interact. energy: -1.507 local terms energy: -427.969697 where: bonds (distance) C4'-P energy: -75.225 bonds (distance) P-C4' energy: -77.959 flat angles C4'-P-C4' energy: -87.310 flat angles P-C4'-P energy: -60.027 tors. eta vs tors. theta energy: -127.449 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1391.803364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.803364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.088039 (E_RNA) where: Base-Base interactions energy: -985.746 where: short stacking energy: -420.799 Base-Backbone interact. energy: 1.270 local terms energy: -407.611433 where: bonds (distance) C4'-P energy: -71.265 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -84.406 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -126.400 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1325.623693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.623693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.608165 (E_RNA) where: Base-Base interactions energy: -929.486 where: short stacking energy: -394.252 Base-Backbone interact. energy: -0.978 local terms energy: -396.144011 where: bonds (distance) C4'-P energy: -67.604 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -84.530 flat angles P-C4'-P energy: -59.409 tors. eta vs tors. theta energy: -115.377 Dist. restrs. and SS energy: 0.984 (S_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: -1305.617081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.617081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.511440 (E_RNA) where: Base-Base interactions energy: -912.825 where: short stacking energy: -394.619 Base-Backbone interact. energy: -1.895 local terms energy: -392.791642 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -88.444 flat angles P-C4'-P energy: -55.675 tors. eta vs tors. theta energy: -120.547 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1279.131806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.131806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.205494 (E_RNA) where: Base-Base interactions energy: -924.907 where: short stacking energy: -387.387 Base-Backbone interact. energy: -0.459 local terms energy: -356.838666 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -86.078 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -101.344 Dist. restrs. and SS energy: 3.074 (S_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: 371 Temperature: 1.200000 Total energy: -1215.520215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.520215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.603560 (E_RNA) where: Base-Base interactions energy: -845.107 where: short stacking energy: -363.356 Base-Backbone interact. energy: 0.509 local terms energy: -372.005093 where: bonds (distance) C4'-P energy: -72.589 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -80.680 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -105.475 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1156.512670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.512670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.258001 (E_RNA) where: Base-Base interactions energy: -801.165 where: short stacking energy: -315.447 Base-Backbone interact. energy: -2.147 local terms energy: -353.946067 where: bonds (distance) C4'-P energy: -70.498 bonds (distance) P-C4' energy: -64.771 flat angles C4'-P-C4' energy: -72.886 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -101.070 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: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1098.761535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.761535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.992377 (E_RNA) where: Base-Base interactions energy: -792.419 where: short stacking energy: -314.981 Base-Backbone interact. energy: 1.234 local terms energy: -308.806439 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -71.078 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -80.143 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -990.310690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.310690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.199842 (E_RNA) where: Base-Base interactions energy: -710.388 where: short stacking energy: -284.634 Base-Backbone interact. energy: 6.966 local terms energy: -287.777749 where: bonds (distance) C4'-P energy: -71.978 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -66.745 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1456.242774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.242774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.775581 (E_RNA) where: Base-Base interactions energy: -1011.845 where: short stacking energy: -434.493 Base-Backbone interact. energy: -1.382 local terms energy: -443.548529 where: bonds (distance) C4'-P energy: -81.840 bonds (distance) P-C4' energy: -82.066 flat angles C4'-P-C4' energy: -90.088 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -127.796 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: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1422.124403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.124403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.462234 (E_RNA) where: Base-Base interactions energy: -985.879 where: short stacking energy: -430.232 Base-Backbone interact. energy: -1.402 local terms energy: -435.181935 where: bonds (distance) C4'-P energy: -83.064 bonds (distance) P-C4' energy: -77.708 flat angles C4'-P-C4' energy: -87.283 flat angles P-C4'-P energy: -61.249 tors. eta vs tors. theta energy: -125.877 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1410.094532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.094532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.737626 (E_RNA) where: Base-Base interactions energy: -988.610 where: short stacking energy: -423.179 Base-Backbone interact. energy: -1.291 local terms energy: -420.836603 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -80.540 flat angles C4'-P-C4' energy: -88.273 flat angles P-C4'-P energy: -57.417 tors. eta vs tors. theta energy: -123.495 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1315.779472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.973499 (E_RNA) where: Base-Base interactions energy: -929.745 where: short stacking energy: -394.280 Base-Backbone interact. energy: 0.263 local terms energy: -386.492097 where: bonds (distance) C4'-P energy: -75.098 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -77.191 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -116.495 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: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1315.057816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.057816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.015955 (E_RNA) where: Base-Base interactions energy: -932.864 where: short stacking energy: -398.654 Base-Backbone interact. energy: -0.445 local terms energy: -383.707261 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -65.409 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -51.595 tors. eta vs tors. theta energy: -120.401 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1255.869359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.869359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.575738 (E_RNA) where: Base-Base interactions energy: -894.584 where: short stacking energy: -375.313 Base-Backbone interact. energy: 0.141 local terms energy: -362.132478 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -72.842 flat angles C4'-P-C4' energy: -68.247 flat angles P-C4'-P energy: -59.472 tors. eta vs tors. theta energy: -108.297 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1225.801979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.801979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.502450 (E_RNA) where: Base-Base interactions energy: -869.863 where: short stacking energy: -360.780 Base-Backbone interact. energy: -1.447 local terms energy: -355.192350 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -71.174 flat angles C4'-P-C4' energy: -77.674 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -95.826 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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1121.362755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.362755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.305956 (E_RNA) where: Base-Base interactions energy: -809.201 where: short stacking energy: -310.481 Base-Backbone interact. energy: -0.495 local terms energy: -312.609949 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -95.337 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: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1117.111454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.111454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.673834 (E_RNA) where: Base-Base interactions energy: -789.664 where: short stacking energy: -330.395 Base-Backbone interact. energy: -0.724 local terms energy: -327.285657 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -91.491 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1022.083818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.083818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.925389 (E_RNA) where: Base-Base interactions energy: -717.516 where: short stacking energy: -284.394 Base-Backbone interact. energy: 0.142 local terms energy: -305.551770 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -75.157 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: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1455.836204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.836204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.725424 (E_RNA) where: Base-Base interactions energy: -1025.941 where: short stacking energy: -448.243 Base-Backbone interact. energy: -2.216 local terms energy: -428.567975 where: bonds (distance) C4'-P energy: -70.816 bonds (distance) P-C4' energy: -77.165 flat angles C4'-P-C4' energy: -87.926 flat angles P-C4'-P energy: -61.580 tors. eta vs tors. theta energy: -131.081 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: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1415.381316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.381316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.480902 (E_RNA) where: Base-Base interactions energy: -982.820 where: short stacking energy: -435.900 Base-Backbone interact. energy: -3.438 local terms energy: -430.222618 where: bonds (distance) C4'-P energy: -73.923 bonds (distance) P-C4' energy: -78.770 flat angles C4'-P-C4' energy: -89.420 flat angles P-C4'-P energy: -62.039 tors. eta vs tors. theta energy: -126.069 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: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1377.459538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.459538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.895298 (E_RNA) where: Base-Base interactions energy: -973.245 where: short stacking energy: -424.951 Base-Backbone interact. energy: -1.829 local terms energy: -402.820944 where: bonds (distance) C4'-P energy: -63.097 bonds (distance) P-C4' energy: -73.370 flat angles C4'-P-C4' energy: -80.396 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -129.747 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1313.693975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.693975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.379601 (E_RNA) where: Base-Base interactions energy: -931.911 where: short stacking energy: -364.534 Base-Backbone interact. energy: -1.279 local terms energy: -381.189129 where: bonds (distance) C4'-P energy: -73.397 bonds (distance) P-C4' energy: -76.787 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -98.193 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1304.432737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.432737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.986331 (E_RNA) where: Base-Base interactions energy: -922.025 where: short stacking energy: -414.419 Base-Backbone interact. energy: -1.376 local terms energy: -383.585117 where: bonds (distance) C4'-P energy: -65.898 bonds (distance) P-C4' energy: -74.036 flat angles C4'-P-C4' energy: -74.578 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -121.401 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1280.773003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.773003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.454629 (E_RNA) where: Base-Base interactions energy: -911.599 where: short stacking energy: -385.485 Base-Backbone interact. energy: 1.184 local terms energy: -371.040043 where: bonds (distance) C4'-P energy: -68.495 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -78.505 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -108.431 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1247.606874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.606874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.522974 (E_RNA) where: Base-Base interactions energy: -869.752 where: short stacking energy: -373.124 Base-Backbone interact. energy: -0.806 local terms energy: -377.965008 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -80.642 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -111.314 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1176.294748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.294748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.794484 (E_RNA) where: Base-Base interactions energy: -826.219 where: short stacking energy: -325.628 Base-Backbone interact. energy: -3.022 local terms energy: -347.553104 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -68.302 flat angles C4'-P-C4' energy: -76.850 flat angles P-C4'-P energy: -48.556 tors. eta vs tors. theta energy: -96.930 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: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1137.744200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.744200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.313113 (E_RNA) where: Base-Base interactions energy: -814.553 where: short stacking energy: -331.670 Base-Backbone interact. energy: -0.483 local terms energy: -323.277500 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -78.243 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -87.528 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1049.694223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.694223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.791279 (E_RNA) where: Base-Base interactions energy: -747.626 where: short stacking energy: -314.644 Base-Backbone interact. energy: 5.464 local terms energy: -309.629148 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: 2.097 (S_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: -1448.068520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.068520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.706847 (E_RNA) where: Base-Base interactions energy: -1020.448 where: short stacking energy: -450.248 Base-Backbone interact. energy: 1.125 local terms energy: -429.383690 where: bonds (distance) C4'-P energy: -79.216 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -89.780 flat angles P-C4'-P energy: -62.371 tors. eta vs tors. theta energy: -128.980 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1408.819792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.819792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.193215 (E_RNA) where: Base-Base interactions energy: -986.426 where: short stacking energy: -422.418 Base-Backbone interact. energy: -2.147 local terms energy: -421.619940 where: bonds (distance) C4'-P energy: -74.165 bonds (distance) P-C4' energy: -77.952 flat angles C4'-P-C4' energy: -86.459 flat angles P-C4'-P energy: -62.023 tors. eta vs tors. theta energy: -121.022 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: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1400.809883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.809883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.190761 (E_RNA) where: Base-Base interactions energy: -986.970 where: short stacking energy: -432.448 Base-Backbone interact. energy: 0.456 local terms energy: -414.676194 where: bonds (distance) C4'-P energy: -77.027 bonds (distance) P-C4' energy: -72.807 flat angles C4'-P-C4' energy: -84.100 flat angles P-C4'-P energy: -56.964 tors. eta vs tors. theta energy: -123.779 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1333.806831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.806831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.721013 (E_RNA) where: Base-Base interactions energy: -940.323 where: short stacking energy: -383.402 Base-Backbone interact. energy: -0.667 local terms energy: -393.731398 where: bonds (distance) C4'-P energy: -74.174 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -57.117 tors. eta vs tors. theta energy: -114.701 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1310.877296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.877296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.492427 (E_RNA) where: Base-Base interactions energy: -932.314 where: short stacking energy: -402.027 Base-Backbone interact. energy: -0.685 local terms energy: -379.493971 where: bonds (distance) C4'-P energy: -73.994 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -117.324 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1270.348654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.348654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.853180 (E_RNA) where: Base-Base interactions energy: -912.399 where: short stacking energy: -380.718 Base-Backbone interact. energy: -0.815 local terms energy: -357.638534 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -81.750 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -106.772 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: 374 Temperature: 1.200000 Total energy: -1207.692849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.692849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.338704 (E_RNA) where: Base-Base interactions energy: -864.892 where: short stacking energy: -373.541 Base-Backbone interact. energy: -0.696 local terms energy: -342.750192 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -63.891 flat angles C4'-P-C4' energy: -81.176 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -102.746 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1178.633647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.633647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.789299 (E_RNA) where: Base-Base interactions energy: -820.332 where: short stacking energy: -343.779 Base-Backbone interact. energy: 0.348 local terms energy: -359.805481 where: bonds (distance) C4'-P energy: -71.170 bonds (distance) P-C4' energy: -68.007 flat angles C4'-P-C4' energy: -76.981 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -91.484 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1128.482492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.482492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.971592 (E_RNA) where: Base-Base interactions energy: -807.204 where: short stacking energy: -321.600 Base-Backbone interact. energy: 1.338 local terms energy: -323.106270 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -75.058 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -84.995 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1003.776648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.776648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.628566 (E_RNA) where: Base-Base interactions energy: -726.453 where: short stacking energy: -292.854 Base-Backbone interact. energy: 4.494 local terms energy: -282.669796 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -67.811 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -68.610 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1446.478189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.478189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.707669 (E_RNA) where: Base-Base interactions energy: -1007.815 where: short stacking energy: -442.963 Base-Backbone interact. energy: -1.374 local terms energy: -437.519090 where: bonds (distance) C4'-P energy: -85.807 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -89.380 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -135.304 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1414.520716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.520716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.915668 (E_RNA) where: Base-Base interactions energy: -980.938 where: short stacking energy: -420.719 Base-Backbone interact. energy: -1.531 local terms energy: -432.446783 where: bonds (distance) C4'-P energy: -72.891 bonds (distance) P-C4' energy: -80.916 flat angles C4'-P-C4' energy: -90.857 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -127.082 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: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1383.373375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.373375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.094461 (E_RNA) where: Base-Base interactions energy: -969.539 where: short stacking energy: -428.510 Base-Backbone interact. energy: -0.950 local terms energy: -413.605119 where: bonds (distance) C4'-P energy: -77.703 bonds (distance) P-C4' energy: -80.294 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -128.101 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1349.225854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.225854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.144814 (E_RNA) where: Base-Base interactions energy: -938.664 where: short stacking energy: -410.473 Base-Backbone interact. energy: -0.563 local terms energy: -410.917606 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -81.092 flat angles C4'-P-C4' energy: -82.513 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -125.155 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1258.200835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.200835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.407597 (E_RNA) where: Base-Base interactions energy: -884.582 where: short stacking energy: -378.067 Base-Backbone interact. energy: -1.219 local terms energy: -373.606184 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -68.977 flat angles C4'-P-C4' energy: -83.563 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -106.964 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1299.208925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.208925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.439603 (E_RNA) where: Base-Base interactions energy: -932.977 where: short stacking energy: -396.389 Base-Backbone interact. energy: 1.897 local terms energy: -369.359751 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -79.171 flat angles P-C4'-P energy: -60.133 tors. eta vs tors. theta energy: -111.265 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: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1183.812160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.812160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.822799 (E_RNA) where: Base-Base interactions energy: -845.061 where: short stacking energy: -368.240 Base-Backbone interact. energy: -0.660 local terms energy: -339.102603 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -93.438 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1119.368753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.368753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.340868 (E_RNA) where: Base-Base interactions energy: -824.462 where: short stacking energy: -349.590 Base-Backbone interact. energy: -4.990 local terms energy: -290.888577 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -69.043 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -90.920 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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1044.262513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.262513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.414238 (E_RNA) where: Base-Base interactions energy: -735.190 where: short stacking energy: -305.112 Base-Backbone interact. energy: -2.581 local terms energy: -307.643834 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -66.290 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -88.047 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -986.968627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.968627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.250477 (E_RNA) where: Base-Base interactions energy: -684.443 where: short stacking energy: -274.644 Base-Backbone interact. energy: -1.981 local terms energy: -301.826656 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -67.770 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -59.404 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1442.428271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.428271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.759189 (E_RNA) where: Base-Base interactions energy: -1019.151 where: short stacking energy: -457.075 Base-Backbone interact. energy: -2.409 local terms energy: -421.199698 where: bonds (distance) C4'-P energy: -66.968 bonds (distance) P-C4' energy: -67.022 flat angles C4'-P-C4' energy: -93.957 flat angles P-C4'-P energy: -59.944 tors. eta vs tors. theta energy: -133.309 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1447.508579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.508579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.136749 (E_RNA) where: Base-Base interactions energy: -1026.665 where: short stacking energy: -454.343 Base-Backbone interact. energy: -1.210 local terms energy: -420.261494 where: bonds (distance) C4'-P energy: -70.206 bonds (distance) P-C4' energy: -83.406 flat angles C4'-P-C4' energy: -82.936 flat angles P-C4'-P energy: -57.006 tors. eta vs tors. theta energy: -126.707 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1390.256709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.256709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.899329 (E_RNA) where: Base-Base interactions energy: -979.790 where: short stacking energy: -422.358 Base-Backbone interact. energy: -3.462 local terms energy: -407.647101 where: bonds (distance) C4'-P energy: -65.707 bonds (distance) P-C4' energy: -77.934 flat angles C4'-P-C4' energy: -84.215 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -124.775 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: 376 Temperature: 1.050000 Total energy: -1320.532756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.532756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.420085 (E_RNA) where: Base-Base interactions energy: -931.289 where: short stacking energy: -394.931 Base-Backbone interact. energy: 7.036 local terms energy: -397.167744 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -74.396 flat angles C4'-P-C4' energy: -84.850 flat angles P-C4'-P energy: -59.563 tors. eta vs tors. theta energy: -115.914 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1297.376702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.376702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.899396 (E_RNA) where: Base-Base interactions energy: -915.928 where: short stacking energy: -389.951 Base-Backbone interact. energy: 2.378 local terms energy: -384.349306 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -72.442 flat angles C4'-P-C4' energy: -87.287 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -111.567 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1271.809089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.809089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.072862 (E_RNA) where: Base-Base interactions energy: -895.609 where: short stacking energy: -367.719 Base-Backbone interact. energy: -1.689 local terms energy: -375.775243 where: bonds (distance) C4'-P energy: -64.730 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -80.026 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -108.935 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1191.683292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.683292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.437523 (E_RNA) where: Base-Base interactions energy: -839.108 where: short stacking energy: -370.875 Base-Backbone interact. energy: -0.733 local terms energy: -352.596327 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -103.553 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1141.772970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.772970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.610902 (E_RNA) where: Base-Base interactions energy: -809.080 where: short stacking energy: -313.787 Base-Backbone interact. energy: -2.958 local terms energy: -332.572143 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -71.292 flat angles P-C4'-P energy: -52.804 tors. eta vs tors. theta energy: -82.401 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1034.744759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.744759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.836495 (E_RNA) where: Base-Base interactions energy: -749.212 where: short stacking energy: -311.725 Base-Backbone interact. energy: -1.725 local terms energy: -284.898949 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -81.886 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1032.705467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.705467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.766634 (E_RNA) where: Base-Base interactions energy: -733.575 where: short stacking energy: -303.849 Base-Backbone interact. energy: -1.041 local terms energy: -299.150940 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -67.284 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -83.180 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1448.148856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.148856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.968859 (E_RNA) where: Base-Base interactions energy: -1023.319 where: short stacking energy: -442.331 Base-Backbone interact. energy: -1.164 local terms energy: -424.485390 where: bonds (distance) C4'-P energy: -68.613 bonds (distance) P-C4' energy: -74.871 flat angles C4'-P-C4' energy: -89.789 flat angles P-C4'-P energy: -60.583 tors. eta vs tors. theta energy: -130.629 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1419.102033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.102033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.609032 (E_RNA) where: Base-Base interactions energy: -1000.659 where: short stacking energy: -435.191 Base-Backbone interact. energy: -1.187 local terms energy: -417.762431 where: bonds (distance) C4'-P energy: -70.997 bonds (distance) P-C4' energy: -71.925 flat angles C4'-P-C4' energy: -89.360 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -130.494 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: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1394.547887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.547887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.362735 (E_RNA) where: Base-Base interactions energy: -982.972 where: short stacking energy: -426.149 Base-Backbone interact. energy: -1.076 local terms energy: -411.315259 where: bonds (distance) C4'-P energy: -73.908 bonds (distance) P-C4' energy: -75.740 flat angles C4'-P-C4' energy: -89.734 flat angles P-C4'-P energy: -52.229 tors. eta vs tors. theta energy: -119.705 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1352.867707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.867707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.474029 (E_RNA) where: Base-Base interactions energy: -949.774 where: short stacking energy: -420.366 Base-Backbone interact. energy: -1.040 local terms energy: -402.660128 where: bonds (distance) C4'-P energy: -70.873 bonds (distance) P-C4' energy: -78.074 flat angles C4'-P-C4' energy: -88.256 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -121.693 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1320.473523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.473523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.037444 (E_RNA) where: Base-Base interactions energy: -958.481 where: short stacking energy: -402.332 Base-Backbone interact. energy: -0.421 local terms energy: -362.135038 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -68.440 flat angles C4'-P-C4' energy: -83.576 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -108.778 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1258.880799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.880799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.214462 (E_RNA) where: Base-Base interactions energy: -901.166 where: short stacking energy: -374.986 Base-Backbone interact. energy: -1.405 local terms energy: -356.642951 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -73.541 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -98.209 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1234.153794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.153794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.180622 (E_RNA) where: Base-Base interactions energy: -888.385 where: short stacking energy: -362.066 Base-Backbone interact. energy: -0.734 local terms energy: -346.060831 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -64.374 flat angles C4'-P-C4' energy: -71.940 flat angles P-C4'-P energy: -58.610 tors. eta vs tors. theta energy: -100.990 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1134.666350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.666350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.245842 (E_RNA) where: Base-Base interactions energy: -785.087 where: short stacking energy: -320.416 Base-Backbone interact. energy: -2.473 local terms energy: -349.686513 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -73.171 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -90.590 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1028.618010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.618010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.926089 (E_RNA) where: Base-Base interactions energy: -737.837 where: short stacking energy: -305.844 Base-Backbone interact. energy: 1.056 local terms energy: -292.144823 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -76.224 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1008.410609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.410609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.317085 (E_RNA) where: Base-Base interactions energy: -703.246 where: short stacking energy: -289.417 Base-Backbone interact. energy: 0.685 local terms energy: -307.756731 where: bonds (distance) C4'-P energy: -67.465 bonds (distance) P-C4' energy: -75.129 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: 1.906 (S_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: -1433.473365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.473365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.909697 (E_RNA) where: Base-Base interactions energy: -997.353 where: short stacking energy: -420.931 Base-Backbone interact. energy: -1.705 local terms energy: -434.851524 where: bonds (distance) C4'-P energy: -78.085 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -89.824 flat angles P-C4'-P energy: -58.964 tors. eta vs tors. theta energy: -129.710 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1422.532932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.532932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.653666 (E_RNA) where: Base-Base interactions energy: -991.188 where: short stacking energy: -435.316 Base-Backbone interact. energy: -1.279 local terms energy: -431.186639 where: bonds (distance) C4'-P energy: -76.385 bonds (distance) P-C4' energy: -83.401 flat angles C4'-P-C4' energy: -84.472 flat angles P-C4'-P energy: -61.068 tors. eta vs tors. theta energy: -125.860 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1382.683210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.683210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.115693 (E_RNA) where: Base-Base interactions energy: -964.403 where: short stacking energy: -421.975 Base-Backbone interact. energy: -1.187 local terms energy: -417.525467 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -94.141 flat angles P-C4'-P energy: -63.247 tors. eta vs tors. theta energy: -125.766 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1342.919300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.919300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.010075 (E_RNA) where: Base-Base interactions energy: -938.173 where: short stacking energy: -417.701 Base-Backbone interact. energy: -0.846 local terms energy: -406.990546 where: bonds (distance) C4'-P energy: -68.598 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -87.680 flat angles P-C4'-P energy: -58.219 tors. eta vs tors. theta energy: -125.242 Dist. restrs. and SS energy: 3.091 (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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1326.540882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.540882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.023984 (E_RNA) where: Base-Base interactions energy: -947.131 where: short stacking energy: -378.747 Base-Backbone interact. energy: -0.174 local terms energy: -379.719258 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -73.797 flat angles C4'-P-C4' energy: -79.343 flat angles P-C4'-P energy: -56.337 tors. eta vs tors. theta energy: -108.082 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: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1246.264957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.264957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.559547 (E_RNA) where: Base-Base interactions energy: -889.406 where: short stacking energy: -376.390 Base-Backbone interact. energy: -0.403 local terms energy: -356.750363 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -69.366 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -103.061 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1220.646219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.646219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.096839 (E_RNA) where: Base-Base interactions energy: -862.839 where: short stacking energy: -354.150 Base-Backbone interact. energy: 1.033 local terms energy: -359.290987 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -74.134 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -58.404 tors. eta vs tors. theta energy: -96.629 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1136.008499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.008499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.517492 (E_RNA) where: Base-Base interactions energy: -832.309 where: short stacking energy: -342.895 Base-Backbone interact. energy: 0.186 local terms energy: -305.393868 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -95.881 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1014.676217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.749106 (E_RNA) where: Base-Base interactions energy: -733.247 where: short stacking energy: -304.679 Base-Backbone interact. energy: -0.698 local terms energy: -281.804305 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -77.608 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1022.155102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.155102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.202739 (E_RNA) where: Base-Base interactions energy: -714.476 where: short stacking energy: -290.140 Base-Backbone interact. energy: -0.055 local terms energy: -308.671601 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -83.829 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: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1419.260812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.260812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.648988 (E_RNA) where: Base-Base interactions energy: -1002.627 where: short stacking energy: -426.952 Base-Backbone interact. energy: -2.851 local terms energy: -414.170920 where: bonds (distance) C4'-P energy: -68.165 bonds (distance) P-C4' energy: -79.821 flat angles C4'-P-C4' energy: -84.576 flat angles P-C4'-P energy: -56.288 tors. eta vs tors. theta energy: -125.321 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1431.634506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.634506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.362308 (E_RNA) where: Base-Base interactions energy: -1009.826 where: short stacking energy: -428.761 Base-Backbone interact. energy: -2.830 local terms energy: -419.706455 where: bonds (distance) C4'-P energy: -67.812 bonds (distance) P-C4' energy: -70.472 flat angles C4'-P-C4' energy: -87.135 flat angles P-C4'-P energy: -66.536 tors. eta vs tors. theta energy: -127.752 Dist. restrs. and SS energy: 0.728 (S_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: 379 Temperature: 1.000000 Total energy: -1376.367395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.367395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.059109 (E_RNA) where: Base-Base interactions energy: -965.181 where: short stacking energy: -439.862 Base-Backbone interact. energy: 2.177 local terms energy: -414.055492 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -85.651 flat angles P-C4'-P energy: -64.978 tors. eta vs tors. theta energy: -128.308 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1335.347504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.347504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.972728 (E_RNA) where: Base-Base interactions energy: -927.267 where: short stacking energy: -395.123 Base-Backbone interact. energy: -1.670 local terms energy: -407.035447 where: bonds (distance) C4'-P energy: -72.786 bonds (distance) P-C4' energy: -70.116 flat angles C4'-P-C4' energy: -84.984 flat angles P-C4'-P energy: -63.206 tors. eta vs tors. theta energy: -115.943 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1313.960165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.960165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.088910 (E_RNA) where: Base-Base interactions energy: -912.378 where: short stacking energy: -399.644 Base-Backbone interact. energy: -0.178 local terms energy: -402.533333 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -77.412 flat angles C4'-P-C4' energy: -84.297 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -124.400 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1212.449295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.449295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.240273 (E_RNA) where: Base-Base interactions energy: -840.409 where: short stacking energy: -366.973 Base-Backbone interact. energy: -2.316 local terms energy: -370.514974 where: bonds (distance) C4'-P energy: -65.630 bonds (distance) P-C4' energy: -65.065 flat angles C4'-P-C4' energy: -77.171 flat angles P-C4'-P energy: -58.194 tors. eta vs tors. theta energy: -104.455 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1230.834846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.834846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.098131 (E_RNA) where: Base-Base interactions energy: -879.709 where: short stacking energy: -397.656 Base-Backbone interact. energy: -1.289 local terms energy: -350.100047 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -75.959 flat angles P-C4'-P energy: -46.159 tors. eta vs tors. theta energy: -112.638 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1168.294756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.294756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.413803 (E_RNA) where: Base-Base interactions energy: -861.440 where: short stacking energy: -359.117 Base-Backbone interact. energy: 1.192 local terms energy: -309.165905 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -97.020 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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1040.583409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.583409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.434542 (E_RNA) where: Base-Base interactions energy: -747.136 where: short stacking energy: -298.507 Base-Backbone interact. energy: -0.087 local terms energy: -294.211550 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -48.760 tors. eta vs tors. theta energy: -66.530 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1021.682737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.682737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.028945 (E_RNA) where: Base-Base interactions energy: -727.371 where: short stacking energy: -283.274 Base-Backbone interact. energy: -0.872 local terms energy: -293.785704 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -67.484 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -75.564 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1443.192077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.192077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.934545 (E_RNA) where: Base-Base interactions energy: -1017.405 where: short stacking energy: -440.620 Base-Backbone interact. energy: 3.304 local terms energy: -429.834162 where: bonds (distance) C4'-P energy: -72.099 bonds (distance) P-C4' energy: -73.409 flat angles C4'-P-C4' energy: -91.478 flat angles P-C4'-P energy: -61.657 tors. eta vs tors. theta energy: -131.190 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1418.111625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.111625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.646347 (E_RNA) where: Base-Base interactions energy: -998.153 where: short stacking energy: -437.824 Base-Backbone interact. energy: 2.817 local terms energy: -423.310889 where: bonds (distance) C4'-P energy: -73.603 bonds (distance) P-C4' energy: -82.307 flat angles C4'-P-C4' energy: -85.354 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -125.802 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: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1409.872968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.872968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.063029 (E_RNA) where: Base-Base interactions energy: -985.881 where: short stacking energy: -431.621 Base-Backbone interact. energy: -2.588 local terms energy: -421.594261 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -85.387 flat angles P-C4'-P energy: -63.631 tors. eta vs tors. theta energy: -129.889 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1340.918311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.918311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.805627 (E_RNA) where: Base-Base interactions energy: -940.055 where: short stacking energy: -409.981 Base-Backbone interact. energy: -0.836 local terms energy: -400.914536 where: bonds (distance) C4'-P energy: -67.785 bonds (distance) P-C4' energy: -74.710 flat angles C4'-P-C4' energy: -88.748 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -113.906 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: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1261.436689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.436689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.862882 (E_RNA) where: Base-Base interactions energy: -904.276 where: short stacking energy: -393.624 Base-Backbone interact. energy: -0.337 local terms energy: -357.249219 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -107.627 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1251.785780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.785780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.832204 (E_RNA) where: Base-Base interactions energy: -877.504 where: short stacking energy: -376.650 Base-Backbone interact. energy: -1.666 local terms energy: -373.661391 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -78.254 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -115.542 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1211.963059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.963059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.696689 (E_RNA) where: Base-Base interactions energy: -849.020 where: short stacking energy: -367.295 Base-Backbone interact. energy: -2.700 local terms energy: -360.977365 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -109.310 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1172.401451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.401451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.845137 (E_RNA) where: Base-Base interactions energy: -840.400 where: short stacking energy: -336.939 Base-Backbone interact. energy: 2.780 local terms energy: -336.224474 where: bonds (distance) C4'-P energy: -65.666 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -73.371 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -98.016 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1059.396376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.396376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.686255 (E_RNA) where: Base-Base interactions energy: -753.932 where: short stacking energy: -292.268 Base-Backbone interact. energy: -1.566 local terms energy: -305.188426 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -78.022 Dist. restrs. and SS energy: 1.290 (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: 380 Temperature: 1.350000 Total energy: -982.426785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.426785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.639695 (E_RNA) where: Base-Base interactions energy: -684.455 where: short stacking energy: -278.878 Base-Backbone interact. energy: -1.963 local terms energy: -297.221805 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -77.686 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1446.214569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.214569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.563687 (E_RNA) where: Base-Base interactions energy: -1022.447 where: short stacking energy: -455.007 Base-Backbone interact. energy: -2.203 local terms energy: -421.913596 where: bonds (distance) C4'-P energy: -75.228 bonds (distance) P-C4' energy: -77.864 flat angles C4'-P-C4' energy: -83.226 flat angles P-C4'-P energy: -55.987 tors. eta vs tors. theta energy: -129.609 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1419.059420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.059420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.022137 (E_RNA) where: Base-Base interactions energy: -992.545 where: short stacking energy: -405.972 Base-Backbone interact. energy: -0.098 local terms energy: -427.380032 where: bonds (distance) C4'-P energy: -82.035 bonds (distance) P-C4' energy: -78.909 flat angles C4'-P-C4' energy: -90.356 flat angles P-C4'-P energy: -55.963 tors. eta vs tors. theta energy: -120.116 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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1418.166004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.166004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.733916 (E_RNA) where: Base-Base interactions energy: -980.108 where: short stacking energy: -436.661 Base-Backbone interact. energy: -1.876 local terms energy: -436.750427 where: bonds (distance) C4'-P energy: -77.117 bonds (distance) P-C4' energy: -79.167 flat angles C4'-P-C4' energy: -88.446 flat angles P-C4'-P energy: -62.677 tors. eta vs tors. theta energy: -129.343 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1353.304692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.304692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.319782 (E_RNA) where: Base-Base interactions energy: -948.431 where: short stacking energy: -400.020 Base-Backbone interact. energy: -0.463 local terms energy: -405.426045 where: bonds (distance) C4'-P energy: -70.025 bonds (distance) P-C4' energy: -70.131 flat angles C4'-P-C4' energy: -81.536 flat angles P-C4'-P energy: -60.822 tors. eta vs tors. theta energy: -122.912 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: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1236.286860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.286860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.075063 (E_RNA) where: Base-Base interactions energy: -846.837 where: short stacking energy: -364.052 Base-Backbone interact. energy: -2.038 local terms energy: -388.200782 where: bonds (distance) C4'-P energy: -73.949 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -88.305 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -102.848 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1260.032517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.032517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.452107 (E_RNA) where: Base-Base interactions energy: -885.454 where: short stacking energy: -369.042 Base-Backbone interact. energy: -3.444 local terms energy: -371.554073 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -60.508 flat angles C4'-P-C4' energy: -86.066 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -112.277 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1229.756087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.756087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.616832 (E_RNA) where: Base-Base interactions energy: -871.943 where: short stacking energy: -370.344 Base-Backbone interact. energy: -1.339 local terms energy: -358.335039 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -70.442 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -104.383 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1183.935996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.935996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.572098 (E_RNA) where: Base-Base interactions energy: -862.884 where: short stacking energy: -339.478 Base-Backbone interact. energy: -0.734 local terms energy: -320.953669 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -98.494 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1028.458955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.458955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.814825 (E_RNA) where: Base-Base interactions energy: -737.086 where: short stacking energy: -306.555 Base-Backbone interact. energy: -1.020 local terms energy: -291.708542 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -72.976 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. 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: -984.579629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.579629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.063167 (E_RNA) where: Base-Base interactions energy: -697.665 where: short stacking energy: -283.550 Base-Backbone interact. energy: -3.208 local terms energy: -285.189944 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -76.429 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1458.242018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.242018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.388109 (E_RNA) where: Base-Base interactions energy: -1044.945 where: short stacking energy: -457.954 Base-Backbone interact. energy: -2.399 local terms energy: -411.044388 where: bonds (distance) C4'-P energy: -69.257 bonds (distance) P-C4' energy: -73.764 flat angles C4'-P-C4' energy: -87.338 flat angles P-C4'-P energy: -56.902 tors. eta vs tors. theta energy: -123.784 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: 382 Temperature: 0.950000 Total energy: -1427.153139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.153139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.631693 (E_RNA) where: Base-Base interactions energy: -1004.674 where: short stacking energy: -435.569 Base-Backbone interact. energy: -1.795 local terms energy: -421.162862 where: bonds (distance) C4'-P energy: -62.209 bonds (distance) P-C4' energy: -78.610 flat angles C4'-P-C4' energy: -87.347 flat angles P-C4'-P energy: -60.318 tors. eta vs tors. theta energy: -132.679 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1378.883151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.883151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.202137 (E_RNA) where: Base-Base interactions energy: -967.671 where: short stacking energy: -422.535 Base-Backbone interact. energy: -2.835 local terms energy: -408.696716 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -67.903 flat angles C4'-P-C4' energy: -85.804 flat angles P-C4'-P energy: -66.147 tors. eta vs tors. theta energy: -125.937 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1377.572098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.572098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.579904 (E_RNA) where: Base-Base interactions energy: -963.490 where: short stacking energy: -414.169 Base-Backbone interact. energy: -1.519 local terms energy: -413.571287 where: bonds (distance) C4'-P energy: -72.045 bonds (distance) P-C4' energy: -79.588 flat angles C4'-P-C4' energy: -82.664 flat angles P-C4'-P energy: -57.288 tors. eta vs tors. theta energy: -121.985 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1246.391304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.391304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.683461 (E_RNA) where: Base-Base interactions energy: -872.249 where: short stacking energy: -381.049 Base-Backbone interact. energy: -0.791 local terms energy: -373.643740 where: bonds (distance) C4'-P energy: -65.404 bonds (distance) P-C4' energy: -67.503 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -57.027 tors. eta vs tors. theta energy: -109.114 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: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1276.940162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.940162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.404766 (E_RNA) where: Base-Base interactions energy: -888.655 where: short stacking energy: -382.660 Base-Backbone interact. energy: 1.194 local terms energy: -389.943081 where: bonds (distance) C4'-P energy: -68.897 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -84.811 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -117.661 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: 382 Temperature: 1.200000 Total energy: -1236.858932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.858932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.339754 (E_RNA) where: Base-Base interactions energy: -904.991 where: short stacking energy: -380.865 Base-Backbone interact. energy: -2.034 local terms energy: -332.314806 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -84.106 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -104.669 Dist. restrs. and SS energy: 2.481 (S_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: 382 Temperature: 1.250000 Total energy: -1194.808946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.808946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.186594 (E_RNA) where: Base-Base interactions energy: -837.637 where: short stacking energy: -354.224 Base-Backbone interact. energy: -1.398 local terms energy: -357.151680 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -79.733 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -107.965 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: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1022.876648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.876648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.452684 (E_RNA) where: Base-Base interactions energy: -732.409 where: short stacking energy: -302.048 Base-Backbone interact. energy: 3.381 local terms energy: -297.424924 where: bonds (distance) C4'-P energy: -60.042 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -66.775 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. 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: -980.584767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.584767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.648398 (E_RNA) where: Base-Base interactions energy: -679.340 where: short stacking energy: -284.313 Base-Backbone interact. energy: 1.313 local terms energy: -303.621224 where: bonds (distance) C4'-P energy: -76.730 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -66.809 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1441.923947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.923947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.212727 (E_RNA) where: Base-Base interactions energy: -1022.439 where: short stacking energy: -446.433 Base-Backbone interact. energy: 3.782 local terms energy: -423.555631 where: bonds (distance) C4'-P energy: -66.386 bonds (distance) P-C4' energy: -77.900 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -66.063 tors. eta vs tors. theta energy: -125.347 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1407.306930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.306930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.775549 (E_RNA) where: Base-Base interactions energy: -987.895 where: short stacking energy: -448.350 Base-Backbone interact. energy: -3.657 local terms energy: -416.223301 where: bonds (distance) C4'-P energy: -75.379 bonds (distance) P-C4' energy: -75.328 flat angles C4'-P-C4' energy: -85.487 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -126.284 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1373.754890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.754890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.626996 (E_RNA) where: Base-Base interactions energy: -961.804 where: short stacking energy: -420.777 Base-Backbone interact. energy: -1.097 local terms energy: -411.725843 where: bonds (distance) C4'-P energy: -69.312 bonds (distance) P-C4' energy: -80.247 flat angles C4'-P-C4' energy: -86.506 flat angles P-C4'-P energy: -55.529 tors. eta vs tors. theta energy: -120.131 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1367.788478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.788478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.321224 (E_RNA) where: Base-Base interactions energy: -964.247 where: short stacking energy: -406.612 Base-Backbone interact. energy: -3.005 local terms energy: -401.069487 where: bonds (distance) C4'-P energy: -71.982 bonds (distance) P-C4' energy: -74.933 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -57.437 tors. eta vs tors. theta energy: -123.086 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1276.130813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.130813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.715690 (E_RNA) where: Base-Base interactions energy: -898.339 where: short stacking energy: -366.419 Base-Backbone interact. energy: 0.360 local terms energy: -378.736729 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -79.577 flat angles P-C4'-P energy: -59.132 tors. eta vs tors. theta energy: -104.597 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: 383 Temperature: 1.150000 Total energy: -1252.650349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.291496 (E_RNA) where: Base-Base interactions energy: -865.938 where: short stacking energy: -368.631 Base-Backbone interact. energy: -1.529 local terms energy: -385.823944 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -81.672 flat angles C4'-P-C4' energy: -79.997 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -110.209 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1202.432022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.432022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.629717 (E_RNA) where: Base-Base interactions energy: -854.341 where: short stacking energy: -359.935 Base-Backbone interact. energy: -0.582 local terms energy: -351.706819 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -75.060 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -104.973 Dist. restrs. and SS energy: 4.198 (S_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: 383 Temperature: 1.250000 Total energy: -1173.189048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.189048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.064332 (E_RNA) where: Base-Base interactions energy: -835.837 where: short stacking energy: -332.379 Base-Backbone interact. energy: -2.355 local terms energy: -335.873300 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -59.210 flat angles C4'-P-C4' energy: -74.977 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -95.916 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: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1046.738662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.738662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.842846 (E_RNA) where: Base-Base interactions energy: -747.500 where: short stacking energy: -294.887 Base-Backbone interact. energy: -0.830 local terms energy: -302.513103 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -68.078 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: 4.104 (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: 383 Temperature: 1.350000 Total energy: -951.744301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.744301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.920725 (E_RNA) where: Base-Base interactions energy: -673.689 where: short stacking energy: -261.453 Base-Backbone interact. energy: -1.518 local terms energy: -277.713216 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -65.290 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1415.086731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.086731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.668908 (E_RNA) where: Base-Base interactions energy: -995.699 where: short stacking energy: -442.628 Base-Backbone interact. energy: -1.863 local terms energy: -419.106019 where: bonds (distance) C4'-P energy: -75.947 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -86.108 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -130.186 Dist. restrs. and SS energy: 1.582 (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: 384 Temperature: 0.950000 Total energy: -1437.577328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.577328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.727119 (E_RNA) where: Base-Base interactions energy: -1010.312 where: short stacking energy: -438.878 Base-Backbone interact. energy: -2.536 local terms energy: -425.878885 where: bonds (distance) C4'-P energy: -76.301 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -87.908 flat angles P-C4'-P energy: -64.785 tors. eta vs tors. theta energy: -129.089 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1393.288157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.288157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.897453 (E_RNA) where: Base-Base interactions energy: -981.912 where: short stacking energy: -424.505 Base-Backbone interact. energy: -3.061 local terms energy: -408.923625 where: bonds (distance) C4'-P energy: -67.789 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -89.571 flat angles P-C4'-P energy: -56.213 tors. eta vs tors. theta energy: -129.584 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1353.265958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.265958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.838696 (E_RNA) where: Base-Base interactions energy: -944.763 where: short stacking energy: -402.850 Base-Backbone interact. energy: -0.039 local terms energy: -409.036421 where: bonds (distance) C4'-P energy: -64.206 bonds (distance) P-C4' energy: -74.511 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -122.623 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1266.622092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.622092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.206235 (E_RNA) where: Base-Base interactions energy: -895.652 where: short stacking energy: -377.568 Base-Backbone interact. energy: -2.401 local terms energy: -369.153615 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -73.004 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -105.091 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1280.019467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.019467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.990640 (E_RNA) where: Base-Base interactions energy: -897.405 where: short stacking energy: -377.325 Base-Backbone interact. energy: 1.370 local terms energy: -384.955327 where: bonds (distance) C4'-P energy: -73.905 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -82.298 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -109.826 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1222.177645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.177645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.573648 (E_RNA) where: Base-Base interactions energy: -879.343 where: short stacking energy: -353.168 Base-Backbone interact. energy: -3.864 local terms energy: -339.367239 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -72.530 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -104.448 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1186.664178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.664178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.795646 (E_RNA) where: Base-Base interactions energy: -821.213 where: short stacking energy: -367.046 Base-Backbone interact. energy: -2.396 local terms energy: -365.186580 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -77.141 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -109.865 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1017.134801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.134801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.149877 (E_RNA) where: Base-Base interactions energy: -715.162 where: short stacking energy: -288.778 Base-Backbone interact. energy: -1.646 local terms energy: -303.342065 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -78.865 Dist. restrs. and SS energy: 3.015 (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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -933.078407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.078407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.788767 (E_RNA) where: Base-Base interactions energy: -681.680 where: short stacking energy: -266.701 Base-Backbone interact. energy: 1.841 local terms energy: -254.949749 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -61.877 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: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1428.434401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.434401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.980322 (E_RNA) where: Base-Base interactions energy: -1013.701 where: short stacking energy: -435.430 Base-Backbone interact. energy: -0.532 local terms energy: -414.747097 where: bonds (distance) C4'-P energy: -75.971 bonds (distance) P-C4' energy: -73.754 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -60.922 tors. eta vs tors. theta energy: -124.670 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1411.424818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.424818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.317596 (E_RNA) where: Base-Base interactions energy: -998.568 where: short stacking energy: -440.494 Base-Backbone interact. energy: -0.987 local terms energy: -412.762444 where: bonds (distance) C4'-P energy: -65.837 bonds (distance) P-C4' energy: -74.159 flat angles C4'-P-C4' energy: -84.727 flat angles P-C4'-P energy: -58.077 tors. eta vs tors. theta energy: -129.963 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1378.273348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.273348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.598917 (E_RNA) where: Base-Base interactions energy: -955.418 where: short stacking energy: -413.241 Base-Backbone interact. energy: -2.459 local terms energy: -420.721861 where: bonds (distance) C4'-P energy: -76.771 bonds (distance) P-C4' energy: -69.912 flat angles C4'-P-C4' energy: -88.918 flat angles P-C4'-P energy: -59.103 tors. eta vs tors. theta energy: -126.018 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: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1304.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.099325 (E_RNA) where: Base-Base interactions energy: -921.712 where: short stacking energy: -396.476 Base-Backbone interact. energy: -0.899 local terms energy: -382.488210 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -86.239 flat angles C4'-P-C4' energy: -81.814 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -109.632 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: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1331.993768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.993768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.781652 (E_RNA) where: Base-Base interactions energy: -963.796 where: short stacking energy: -391.448 Base-Backbone interact. energy: -3.182 local terms energy: -365.803364 where: bonds (distance) C4'-P energy: -58.577 bonds (distance) P-C4' energy: -72.025 flat angles C4'-P-C4' energy: -71.056 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -113.788 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: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1289.887796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.887796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.681085 (E_RNA) where: Base-Base interactions energy: -895.739 where: short stacking energy: -392.547 Base-Backbone interact. energy: 0.032 local terms energy: -394.974338 where: bonds (distance) C4'-P energy: -67.743 bonds (distance) P-C4' energy: -71.080 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -120.158 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1236.585338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.585338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.551644 (E_RNA) where: Base-Base interactions energy: -887.968 where: short stacking energy: -360.212 Base-Backbone interact. energy: -1.475 local terms energy: -348.109435 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -86.011 flat angles P-C4'-P energy: -52.568 tors. eta vs tors. theta energy: -89.835 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1180.556065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.556065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.962370 (E_RNA) where: Base-Base interactions energy: -824.001 where: short stacking energy: -368.641 Base-Backbone interact. energy: 0.917 local terms energy: -361.878477 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -61.202 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -113.472 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -999.989031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.989031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.697612 (E_RNA) where: Base-Base interactions energy: -692.391 where: short stacking energy: -294.725 Base-Backbone interact. energy: -0.585 local terms energy: -309.722041 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -72.619 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -77.407 Dist. restrs. and SS energy: 2.709 (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: 385 Temperature: 1.350000 Total energy: -994.069868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.069868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.168984 (E_RNA) where: Base-Base interactions energy: -693.402 where: short stacking energy: -302.586 Base-Backbone interact. energy: -0.454 local terms energy: -301.313613 where: bonds (distance) C4'-P energy: -60.833 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -78.251 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1436.618013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.618013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.796713 (E_RNA) where: Base-Base interactions energy: -995.744 where: short stacking energy: -426.584 Base-Backbone interact. energy: -1.611 local terms energy: -440.442096 where: bonds (distance) C4'-P energy: -77.847 bonds (distance) P-C4' energy: -82.425 flat angles C4'-P-C4' energy: -86.929 flat angles P-C4'-P energy: -65.528 tors. eta vs tors. theta energy: -127.713 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1400.811396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.811396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.241763 (E_RNA) where: Base-Base interactions energy: -982.958 where: short stacking energy: -435.391 Base-Backbone interact. energy: -2.120 local terms energy: -416.164123 where: bonds (distance) C4'-P energy: -65.888 bonds (distance) P-C4' energy: -82.678 flat angles C4'-P-C4' energy: -84.969 flat angles P-C4'-P energy: -53.822 tors. eta vs tors. theta energy: -128.808 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: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1401.128362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.128362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.520366 (E_RNA) where: Base-Base interactions energy: -968.182 where: short stacking energy: -438.760 Base-Backbone interact. energy: -1.894 local terms energy: -431.444030 where: bonds (distance) C4'-P energy: -80.714 bonds (distance) P-C4' energy: -79.025 flat angles C4'-P-C4' energy: -87.001 flat angles P-C4'-P energy: -56.590 tors. eta vs tors. theta energy: -128.114 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1307.025200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.025200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.582609 (E_RNA) where: Base-Base interactions energy: -927.222 where: short stacking energy: -372.346 Base-Backbone interact. energy: -1.402 local terms energy: -378.958661 where: bonds (distance) C4'-P energy: -71.564 bonds (distance) P-C4' energy: -66.224 flat angles C4'-P-C4' energy: -81.983 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -102.681 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1307.817645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.817645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.536438 (E_RNA) where: Base-Base interactions energy: -922.223 where: short stacking energy: -396.577 Base-Backbone interact. energy: 0.069 local terms energy: -386.382786 where: bonds (distance) C4'-P energy: -67.199 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -121.726 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: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1277.617312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.617312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.278793 (E_RNA) where: Base-Base interactions energy: -883.985 where: short stacking energy: -370.879 Base-Backbone interact. energy: 2.209 local terms energy: -396.503390 where: bonds (distance) C4'-P energy: -73.465 bonds (distance) P-C4' energy: -78.575 flat angles C4'-P-C4' energy: -74.199 flat angles P-C4'-P energy: -52.885 tors. eta vs tors. theta energy: -117.379 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1239.926126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.926126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.900540 (E_RNA) where: Base-Base interactions energy: -878.464 where: short stacking energy: -369.850 Base-Backbone interact. energy: 2.888 local terms energy: -365.324285 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -70.719 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -108.095 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1153.730590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.730590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.199428 (E_RNA) where: Base-Base interactions energy: -812.812 where: short stacking energy: -351.850 Base-Backbone interact. energy: 1.030 local terms energy: -345.417897 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -66.902 flat angles C4'-P-C4' energy: -74.198 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -101.612 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: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1060.045959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.045959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.505707 (E_RNA) where: Base-Base interactions energy: -753.811 where: short stacking energy: -329.390 Base-Backbone interact. energy: 0.796 local terms energy: -307.490313 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -93.505 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: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -995.921486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.921486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.718929 (E_RNA) where: Base-Base interactions energy: -704.378 where: short stacking energy: -298.233 Base-Backbone interact. energy: -0.180 local terms energy: -301.161227 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. 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: -1439.826854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.826854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.366773 (E_RNA) where: Base-Base interactions energy: -1015.433 where: short stacking energy: -452.049 Base-Backbone interact. energy: 2.596 local terms energy: -427.530210 where: bonds (distance) C4'-P energy: -76.595 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -86.770 flat angles P-C4'-P energy: -67.764 tors. eta vs tors. theta energy: -126.463 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: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1411.214979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.214979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.738836 (E_RNA) where: Base-Base interactions energy: -981.202 where: short stacking energy: -434.554 Base-Backbone interact. energy: -2.074 local terms energy: -428.463102 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -78.253 flat angles C4'-P-C4' energy: -84.086 flat angles P-C4'-P energy: -63.600 tors. eta vs tors. theta energy: -124.645 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1403.729000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.729000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.115119 (E_RNA) where: Base-Base interactions energy: -998.856 where: short stacking energy: -450.967 Base-Backbone interact. energy: -1.631 local terms energy: -403.627932 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -73.863 flat angles C4'-P-C4' energy: -85.140 flat angles P-C4'-P energy: -59.601 tors. eta vs tors. theta energy: -125.869 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1350.124454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.124454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.369215 (E_RNA) where: Base-Base interactions energy: -935.345 where: short stacking energy: -403.070 Base-Backbone interact. energy: -1.902 local terms energy: -413.122968 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -90.402 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -120.680 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1310.567828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.567828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.008870 (E_RNA) where: Base-Base interactions energy: -933.371 where: short stacking energy: -386.879 Base-Backbone interact. energy: -1.878 local terms energy: -375.759824 where: bonds (distance) C4'-P energy: -72.873 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -110.506 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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1285.745426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.745426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.198400 (E_RNA) where: Base-Base interactions energy: -908.654 where: short stacking energy: -396.297 Base-Backbone interact. energy: -1.979 local terms energy: -375.564671 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -63.397 flat angles C4'-P-C4' energy: -85.710 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -115.185 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1247.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.396925 (E_RNA) where: Base-Base interactions energy: -861.363 where: short stacking energy: -373.872 Base-Backbone interact. energy: -0.952 local terms energy: -386.081855 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -74.505 flat angles C4'-P-C4' energy: -84.373 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -112.033 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1166.952012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.952012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.843239 (E_RNA) where: Base-Base interactions energy: -831.581 where: short stacking energy: -342.326 Base-Backbone interact. energy: -0.664 local terms energy: -336.598482 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -75.101 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -95.883 Dist. restrs. and SS energy: 1.891 (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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1005.106438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.106438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.796505 (E_RNA) where: Base-Base interactions energy: -735.064 where: short stacking energy: -273.838 Base-Backbone interact. energy: -0.935 local terms energy: -269.798168 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1015.245635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.245635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.305749 (E_RNA) where: Base-Base interactions energy: -705.536 where: short stacking energy: -290.988 Base-Backbone interact. energy: 0.462 local terms energy: -319.231827 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -83.537 Dist. restrs. and SS energy: 9.060 (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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1444.906832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.906832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.540981 (E_RNA) where: Base-Base interactions energy: -1007.028 where: short stacking energy: -436.689 Base-Backbone interact. energy: 2.539 local terms energy: -441.052523 where: bonds (distance) C4'-P energy: -76.580 bonds (distance) P-C4' energy: -77.395 flat angles C4'-P-C4' energy: -88.024 flat angles P-C4'-P energy: -65.086 tors. eta vs tors. theta energy: -133.968 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1401.436367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.436367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.762207 (E_RNA) where: Base-Base interactions energy: -980.144 where: short stacking energy: -418.006 Base-Backbone interact. energy: -0.719 local terms energy: -420.899709 where: bonds (distance) C4'-P energy: -70.074 bonds (distance) P-C4' energy: -80.787 flat angles C4'-P-C4' energy: -89.443 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -124.485 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: 388 Temperature: 1.000000 Total energy: -1388.538980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.538980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.917923 (E_RNA) where: Base-Base interactions energy: -964.766 where: short stacking energy: -415.729 Base-Backbone interact. energy: 1.674 local terms energy: -425.825685 where: bonds (distance) C4'-P energy: -67.526 bonds (distance) P-C4' energy: -83.375 flat angles C4'-P-C4' energy: -81.200 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -135.220 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: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1325.283120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.283120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.137871 (E_RNA) where: Base-Base interactions energy: -938.320 where: short stacking energy: -395.735 Base-Backbone interact. energy: -0.848 local terms energy: -386.970765 where: bonds (distance) C4'-P energy: -60.579 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -77.991 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -126.010 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1307.537666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.537666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.146438 (E_RNA) where: Base-Base interactions energy: -932.502 where: short stacking energy: -385.481 Base-Backbone interact. energy: -1.674 local terms energy: -373.970270 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -75.063 flat angles C4'-P-C4' energy: -80.843 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -115.315 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1264.871959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.871959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.945330 (E_RNA) where: Base-Base interactions energy: -894.806 where: short stacking energy: -365.030 Base-Backbone interact. energy: -4.199 local terms energy: -366.940456 where: bonds (distance) C4'-P energy: -67.562 bonds (distance) P-C4' energy: -71.210 flat angles C4'-P-C4' energy: -70.878 flat angles P-C4'-P energy: -56.918 tors. eta vs tors. theta energy: -100.373 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: 388 Temperature: 1.200000 Total energy: -1256.251283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.251283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.557153 (E_RNA) where: Base-Base interactions energy: -899.810 where: short stacking energy: -389.501 Base-Backbone interact. energy: -1.353 local terms energy: -355.394163 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -76.280 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -114.687 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: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1154.382553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.382553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.268382 (E_RNA) where: Base-Base interactions energy: -787.433 where: short stacking energy: -340.505 Base-Backbone interact. energy: -2.342 local terms energy: -366.493271 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -75.431 flat angles C4'-P-C4' energy: -76.567 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -103.636 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1018.858673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.858673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.269952 (E_RNA) where: Base-Base interactions energy: -715.711 where: short stacking energy: -281.334 Base-Backbone interact. energy: 0.339 local terms energy: -303.898470 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -72.750 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -68.206 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1061.692772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.692772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.102104 (E_RNA) where: Base-Base interactions energy: -749.191 where: short stacking energy: -298.525 Base-Backbone interact. energy: 0.023 local terms energy: -318.934007 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -88.742 Dist. restrs. and SS energy: 6.409 (S_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: 389 Temperature: 0.900000 Total energy: -1432.060792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.060792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.451023 (E_RNA) where: Base-Base interactions energy: -1009.338 where: short stacking energy: -441.295 Base-Backbone interact. energy: -0.195 local terms energy: -422.917895 where: bonds (distance) C4'-P energy: -73.570 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -87.826 flat angles P-C4'-P energy: -62.633 tors. eta vs tors. theta energy: -128.835 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: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1409.841363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.841363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.976800 (E_RNA) where: Base-Base interactions energy: -989.036 where: short stacking energy: -430.852 Base-Backbone interact. energy: -1.527 local terms energy: -420.414382 where: bonds (distance) C4'-P energy: -79.126 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -85.630 flat angles P-C4'-P energy: -54.852 tors. eta vs tors. theta energy: -127.965 Dist. restrs. and SS energy: 1.135 (S_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: 389 Temperature: 1.000000 Total energy: -1370.162100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.162100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.856807 (E_RNA) where: Base-Base interactions energy: -945.503 where: short stacking energy: -406.737 Base-Backbone interact. energy: -3.541 local terms energy: -421.813021 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -78.476 flat angles C4'-P-C4' energy: -84.465 flat angles P-C4'-P energy: -65.490 tors. eta vs tors. theta energy: -122.572 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: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1330.519632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.519632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.988353 (E_RNA) where: Base-Base interactions energy: -940.346 where: short stacking energy: -408.521 Base-Backbone interact. energy: -0.900 local terms energy: -389.742213 where: bonds (distance) C4'-P energy: -70.862 bonds (distance) P-C4' energy: -66.697 flat angles C4'-P-C4' energy: -88.039 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -119.796 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: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1336.496483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.496483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.562820 (E_RNA) where: Base-Base interactions energy: -951.009 where: short stacking energy: -408.995 Base-Backbone interact. energy: -2.460 local terms energy: -384.094336 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -117.864 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1280.426017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.426017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.179584 (E_RNA) where: Base-Base interactions energy: -934.844 where: short stacking energy: -367.525 Base-Backbone interact. energy: 1.094 local terms energy: -347.429581 where: bonds (distance) C4'-P energy: -67.328 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -105.488 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: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1256.551657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.551657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.023154 (E_RNA) where: Base-Base interactions energy: -897.349 where: short stacking energy: -365.366 Base-Backbone interact. energy: -1.021 local terms energy: -359.653035 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -82.730 flat angles P-C4'-P energy: -49.914 tors. eta vs tors. theta energy: -110.216 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1164.756476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.756476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.125893 (E_RNA) where: Base-Base interactions energy: -832.768 where: short stacking energy: -357.045 Base-Backbone interact. energy: 2.293 local terms energy: -335.650899 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -95.609 Dist. restrs. and SS energy: 1.369 (S_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: 389 Temperature: 1.300000 Total energy: -1027.612263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.612263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.724394 (E_RNA) where: Base-Base interactions energy: -709.378 where: short stacking energy: -277.720 Base-Backbone interact. energy: -0.766 local terms energy: -318.580025 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -72.136 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -75.021 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: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1027.937095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.937095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.192799 (E_RNA) where: Base-Base interactions energy: -737.031 where: short stacking energy: -305.536 Base-Backbone interact. energy: -2.018 local terms energy: -294.143700 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -74.122 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -71.169 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1433.660803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.660803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.956924 (E_RNA) where: Base-Base interactions energy: -1019.881 where: short stacking energy: -440.878 Base-Backbone interact. energy: -1.943 local terms energy: -412.133251 where: bonds (distance) C4'-P energy: -63.927 bonds (distance) P-C4' energy: -71.784 flat angles C4'-P-C4' energy: -88.773 flat angles P-C4'-P energy: -60.378 tors. eta vs tors. theta energy: -127.271 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1406.123975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.123975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.346882 (E_RNA) where: Base-Base interactions energy: -1004.789 where: short stacking energy: -407.231 Base-Backbone interact. energy: -3.062 local terms energy: -398.496540 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -83.873 flat angles P-C4'-P energy: -63.255 tors. eta vs tors. theta energy: -115.667 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1375.460236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.460236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.767640 (E_RNA) where: Base-Base interactions energy: -989.248 where: short stacking energy: -412.798 Base-Backbone interact. energy: 0.001 local terms energy: -387.520918 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -81.143 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -121.918 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1325.650862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.650862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.503345 (E_RNA) where: Base-Base interactions energy: -941.799 where: short stacking energy: -407.154 Base-Backbone interact. energy: 3.303 local terms energy: -388.007675 where: bonds (distance) C4'-P energy: -80.088 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -76.130 flat angles P-C4'-P energy: -52.045 tors. eta vs tors. theta energy: -119.142 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1317.099327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.099327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.704243 (E_RNA) where: Base-Base interactions energy: -937.557 where: short stacking energy: -393.996 Base-Backbone interact. energy: -0.170 local terms energy: -379.977441 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -79.402 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -121.759 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1243.632417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.632417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.258957 (E_RNA) where: Base-Base interactions energy: -884.390 where: short stacking energy: -370.018 Base-Backbone interact. energy: -0.368 local terms energy: -359.501273 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -106.245 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: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1196.195015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.195015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.977623 (E_RNA) where: Base-Base interactions energy: -838.098 where: short stacking energy: -348.254 Base-Backbone interact. energy: -2.813 local terms energy: -356.066940 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -83.670 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -95.344 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1130.659705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.659705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.077887 (E_RNA) where: Base-Base interactions energy: -790.710 where: short stacking energy: -310.279 Base-Backbone interact. energy: -1.400 local terms energy: -341.967839 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -75.111 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -94.517 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: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1019.766699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.766699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.259594 (E_RNA) where: Base-Base interactions energy: -720.215 where: short stacking energy: -299.941 Base-Backbone interact. energy: 0.494 local terms energy: -301.538931 where: bonds (distance) C4'-P energy: -65.003 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -71.420 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -71.812 Dist. restrs. and SS energy: 1.493 (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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -985.589627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.589627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.790815 (E_RNA) where: Base-Base interactions energy: -716.937 where: short stacking energy: -287.932 Base-Backbone interact. energy: 3.789 local terms energy: -276.642871 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -64.208 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: 4.201 (S_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: -1415.824610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.824610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.842281 (E_RNA) where: Base-Base interactions energy: -975.819 where: short stacking energy: -433.990 Base-Backbone interact. energy: -1.312 local terms energy: -439.711071 where: bonds (distance) C4'-P energy: -79.844 bonds (distance) P-C4' energy: -80.044 flat angles C4'-P-C4' energy: -87.350 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -130.541 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1392.412040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.412040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.131769 (E_RNA) where: Base-Base interactions energy: -999.622 where: short stacking energy: -422.528 Base-Backbone interact. energy: -2.043 local terms energy: -391.466751 where: bonds (distance) C4'-P energy: -64.671 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -87.081 flat angles P-C4'-P energy: -54.572 tors. eta vs tors. theta energy: -117.076 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1384.107212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.107212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.048345 (E_RNA) where: Base-Base interactions energy: -980.739 where: short stacking energy: -423.882 Base-Backbone interact. energy: -0.316 local terms energy: -403.993361 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -75.182 flat angles C4'-P-C4' energy: -87.727 flat angles P-C4'-P energy: -61.239 tors. eta vs tors. theta energy: -121.668 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1334.876122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.876122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.259916 (E_RNA) where: Base-Base interactions energy: -923.215 where: short stacking energy: -379.094 Base-Backbone interact. energy: -3.625 local terms energy: -408.420018 where: bonds (distance) C4'-P energy: -74.260 bonds (distance) P-C4' energy: -77.129 flat angles C4'-P-C4' energy: -86.339 flat angles P-C4'-P energy: -53.547 tors. eta vs tors. theta energy: -117.145 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: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1334.474370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.474370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.403035 (E_RNA) where: Base-Base interactions energy: -930.083 where: short stacking energy: -405.444 Base-Backbone interact. energy: -1.726 local terms energy: -403.594262 where: bonds (distance) C4'-P energy: -71.194 bonds (distance) P-C4' energy: -77.650 flat angles C4'-P-C4' energy: -81.500 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -122.835 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: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1226.066810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.066810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.834218 (E_RNA) where: Base-Base interactions energy: -859.585 where: short stacking energy: -348.422 Base-Backbone interact. energy: -0.441 local terms energy: -366.808112 where: bonds (distance) C4'-P energy: -58.490 bonds (distance) P-C4' energy: -74.542 flat angles C4'-P-C4' energy: -82.757 flat angles P-C4'-P energy: -51.951 tors. eta vs tors. theta energy: -99.068 Dist. restrs. and SS energy: 0.767 (S_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: 391 Temperature: 1.200000 Total energy: -1169.174738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.174738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.879471 (E_RNA) where: Base-Base interactions energy: -866.574 where: short stacking energy: -338.635 Base-Backbone interact. energy: 1.185 local terms energy: -304.490440 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -88.814 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1104.127177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.127177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.475681 (E_RNA) where: Base-Base interactions energy: -774.797 where: short stacking energy: -341.936 Base-Backbone interact. energy: -1.724 local terms energy: -329.954913 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -69.258 flat angles C4'-P-C4' energy: -65.249 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -95.980 Dist. restrs. and SS energy: 2.349 (S_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: 391 Temperature: 1.300000 Total energy: -1025.658293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.658293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.861166 (E_RNA) where: Base-Base interactions energy: -706.158 where: short stacking energy: -312.063 Base-Backbone interact. energy: -1.809 local terms energy: -318.893767 where: bonds (distance) C4'-P energy: -61.415 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -69.658 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -78.517 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1003.794953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.794953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.694234 (E_RNA) where: Base-Base interactions energy: -722.885 where: short stacking energy: -273.749 Base-Backbone interact. energy: -1.884 local terms energy: -285.924903 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: 6.899 (S_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: -1438.610327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.610327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.030154 (E_RNA) where: Base-Base interactions energy: -1006.478 where: short stacking energy: -434.987 Base-Backbone interact. energy: -1.710 local terms energy: -430.842654 where: bonds (distance) C4'-P energy: -77.682 bonds (distance) P-C4' energy: -74.451 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -63.283 tors. eta vs tors. theta energy: -129.764 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: 392 Temperature: 0.950000 Total energy: -1398.922623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.922623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.657075 (E_RNA) where: Base-Base interactions energy: -993.450 where: short stacking energy: -404.410 Base-Backbone interact. energy: -1.450 local terms energy: -404.756954 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -70.546 flat angles C4'-P-C4' energy: -84.207 flat angles P-C4'-P energy: -59.509 tors. eta vs tors. theta energy: -121.121 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: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1387.272425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.272425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.955046 (E_RNA) where: Base-Base interactions energy: -987.694 where: short stacking energy: -405.995 Base-Backbone interact. energy: -1.229 local terms energy: -399.032082 where: bonds (distance) C4'-P energy: -68.944 bonds (distance) P-C4' energy: -64.972 flat angles C4'-P-C4' energy: -87.567 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -117.890 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: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1337.898862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.898862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.185432 (E_RNA) where: Base-Base interactions energy: -942.479 where: short stacking energy: -385.440 Base-Backbone interact. energy: 0.230 local terms energy: -395.935879 where: bonds (distance) C4'-P energy: -63.287 bonds (distance) P-C4' energy: -73.535 flat angles C4'-P-C4' energy: -83.611 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -120.268 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: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1329.529106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.529106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.141937 (E_RNA) where: Base-Base interactions energy: -949.461 where: short stacking energy: -408.358 Base-Backbone interact. energy: 1.276 local terms energy: -381.957003 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -84.873 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -122.866 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1243.240834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.240834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.029616 (E_RNA) where: Base-Base interactions energy: -889.384 where: short stacking energy: -354.001 Base-Backbone interact. energy: -1.676 local terms energy: -352.969910 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -99.047 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1208.416896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.416896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.180226 (E_RNA) where: Base-Base interactions energy: -879.250 where: short stacking energy: -340.409 Base-Backbone interact. energy: 0.348 local terms energy: -330.278231 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -61.553 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -93.835 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: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1122.990244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.990244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.937528 (E_RNA) where: Base-Base interactions energy: -814.918 where: short stacking energy: -335.119 Base-Backbone interact. energy: 4.031 local terms energy: -315.049772 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -90.439 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1022.679955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.679955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.599695 (E_RNA) where: Base-Base interactions energy: -736.079 where: short stacking energy: -304.824 Base-Backbone interact. energy: -0.350 local terms energy: -291.171332 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. 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: -934.648699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.648699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.570510 (E_RNA) where: Base-Base interactions energy: -646.154 where: short stacking energy: -270.833 Base-Backbone interact. energy: -2.051 local terms energy: -288.364743 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 1.922 (S_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: -1449.277977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.277977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.884404 (E_RNA) where: Base-Base interactions energy: -1012.726 where: short stacking energy: -452.530 Base-Backbone interact. energy: -0.869 local terms energy: -436.289652 where: bonds (distance) C4'-P energy: -77.027 bonds (distance) P-C4' energy: -77.630 flat angles C4'-P-C4' energy: -89.218 flat angles P-C4'-P energy: -62.804 tors. eta vs tors. theta energy: -129.611 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1407.461788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.461788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.987284 (E_RNA) where: Base-Base interactions energy: -996.887 where: short stacking energy: -420.642 Base-Backbone interact. energy: -4.183 local terms energy: -406.917539 where: bonds (distance) C4'-P energy: -72.961 bonds (distance) P-C4' energy: -76.834 flat angles C4'-P-C4' energy: -84.109 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -119.504 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1367.803587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.803587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.019332 (E_RNA) where: Base-Base interactions energy: -943.429 where: short stacking energy: -390.020 Base-Backbone interact. energy: -1.937 local terms energy: -422.653306 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -89.370 flat angles P-C4'-P energy: -64.291 tors. eta vs tors. theta energy: -123.945 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1345.983921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.983921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.551677 (E_RNA) where: Base-Base interactions energy: -962.921 where: short stacking energy: -415.538 Base-Backbone interact. energy: -0.961 local terms energy: -382.669382 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -55.217 tors. eta vs tors. theta energy: -118.407 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: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1338.921888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.921888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.470878 (E_RNA) where: Base-Base interactions energy: -959.854 where: short stacking energy: -408.342 Base-Backbone interact. energy: -1.993 local terms energy: -377.624344 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -71.577 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -53.005 tors. eta vs tors. theta energy: -119.897 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1253.011701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.011701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.583295 (E_RNA) where: Base-Base interactions energy: -870.897 where: short stacking energy: -369.093 Base-Backbone interact. energy: -0.370 local terms energy: -382.315891 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -73.340 flat angles C4'-P-C4' energy: -80.178 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -110.499 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1183.955585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.955585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.024741 (E_RNA) where: Base-Base interactions energy: -847.730 where: short stacking energy: -349.416 Base-Backbone interact. energy: -1.358 local terms energy: -335.936713 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -53.290 tors. eta vs tors. theta energy: -96.335 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1077.984119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.984119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.276016 (E_RNA) where: Base-Base interactions energy: -756.000 where: short stacking energy: -311.738 Base-Backbone interact. energy: -1.265 local terms energy: -324.010815 where: bonds (distance) C4'-P energy: -71.384 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -85.587 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1048.052842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.052842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.706604 (E_RNA) where: Base-Base interactions energy: -754.156 where: short stacking energy: -300.316 Base-Backbone interact. energy: 0.067 local terms energy: -296.617989 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -79.346 Dist. restrs. and SS energy: 2.654 (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: 393 Temperature: 1.350000 Total energy: -971.192830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.192830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.097889 (E_RNA) where: Base-Base interactions energy: -664.612 where: short stacking energy: -269.679 Base-Backbone interact. energy: -0.198 local terms energy: -307.288060 where: bonds (distance) C4'-P energy: -72.102 bonds (distance) P-C4' energy: -62.938 flat angles C4'-P-C4' energy: -73.476 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -57.552 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1457.891033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.891033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.300493 (E_RNA) where: Base-Base interactions energy: -1021.123 where: short stacking energy: -441.587 Base-Backbone interact. energy: -1.824 local terms energy: -435.353011 where: bonds (distance) C4'-P energy: -78.661 bonds (distance) P-C4' energy: -73.686 flat angles C4'-P-C4' energy: -97.540 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -130.591 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: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1412.465321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.465321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.642081 (E_RNA) where: Base-Base interactions energy: -1007.081 where: short stacking energy: -429.854 Base-Backbone interact. energy: -3.803 local terms energy: -401.758039 where: bonds (distance) C4'-P energy: -71.328 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -58.622 tors. eta vs tors. theta energy: -121.309 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: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1368.340469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.340469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.123639 (E_RNA) where: Base-Base interactions energy: -961.047 where: short stacking energy: -422.973 Base-Backbone interact. energy: 0.045 local terms energy: -408.121526 where: bonds (distance) C4'-P energy: -63.555 bonds (distance) P-C4' energy: -71.543 flat angles C4'-P-C4' energy: -87.778 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -130.097 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1367.589381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.589381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.412026 (E_RNA) where: Base-Base interactions energy: -971.274 where: short stacking energy: -418.929 Base-Backbone interact. energy: -1.503 local terms energy: -395.635989 where: bonds (distance) C4'-P energy: -74.521 bonds (distance) P-C4' energy: -67.115 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -55.300 tors. eta vs tors. theta energy: -122.313 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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1347.981162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.981162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.402448 (E_RNA) where: Base-Base interactions energy: -942.552 where: short stacking energy: -420.574 Base-Backbone interact. energy: -1.413 local terms energy: -404.437661 where: bonds (distance) C4'-P energy: -69.192 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -87.066 flat angles P-C4'-P energy: -54.773 tors. eta vs tors. theta energy: -127.138 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1288.320911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.320911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.912236 (E_RNA) where: Base-Base interactions energy: -930.755 where: short stacking energy: -376.122 Base-Backbone interact. energy: -0.740 local terms energy: -357.417856 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -74.268 flat angles P-C4'-P energy: -51.444 tors. eta vs tors. theta energy: -110.523 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1217.397555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.397555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.716021 (E_RNA) where: Base-Base interactions energy: -865.797 where: short stacking energy: -357.403 Base-Backbone interact. energy: 0.345 local terms energy: -352.263356 where: bonds (distance) C4'-P energy: -69.893 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -109.087 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1121.081576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.081576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.814637 (E_RNA) where: Base-Base interactions energy: -784.349 where: short stacking energy: -318.539 Base-Backbone interact. energy: -0.704 local terms energy: -337.761367 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -95.255 Dist. restrs. and SS energy: 1.733 (S_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: 394 Temperature: 1.300000 Total energy: -982.118895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.118895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.672939 (E_RNA) where: Base-Base interactions energy: -690.961 where: short stacking energy: -268.516 Base-Backbone interact. energy: -1.218 local terms energy: -290.494314 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -67.190 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1016.085791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.085791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.385255 (E_RNA) where: Base-Base interactions energy: -706.125 where: short stacking energy: -308.187 Base-Backbone interact. energy: -1.442 local terms energy: -316.818796 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -66.645 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -85.881 Dist. restrs. and SS energy: 8.299 (S_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: 395 Temperature: 0.900000 Total energy: -1441.846616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.846616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.602280 (E_RNA) where: Base-Base interactions energy: -999.952 where: short stacking energy: -427.357 Base-Backbone interact. energy: -0.552 local terms energy: -442.098418 where: bonds (distance) C4'-P energy: -75.228 bonds (distance) P-C4' energy: -79.947 flat angles C4'-P-C4' energy: -90.708 flat angles P-C4'-P energy: -66.145 tors. eta vs tors. theta energy: -130.070 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1408.486076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.486076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.294002 (E_RNA) where: Base-Base interactions energy: -991.359 where: short stacking energy: -421.174 Base-Backbone interact. energy: 0.480 local terms energy: -418.415151 where: bonds (distance) C4'-P energy: -77.386 bonds (distance) P-C4' energy: -70.654 flat angles C4'-P-C4' energy: -83.578 flat angles P-C4'-P energy: -64.444 tors. eta vs tors. theta energy: -122.354 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: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1375.352319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.352319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.885196 (E_RNA) where: Base-Base interactions energy: -973.977 where: short stacking energy: -413.632 Base-Backbone interact. energy: 2.028 local terms energy: -403.936708 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -77.370 flat angles C4'-P-C4' energy: -87.469 flat angles P-C4'-P energy: -56.186 tors. eta vs tors. theta energy: -116.116 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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1370.878805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.878805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.396133 (E_RNA) where: Base-Base interactions energy: -964.201 where: short stacking energy: -427.039 Base-Backbone interact. energy: -1.231 local terms energy: -405.964169 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -87.025 flat angles P-C4'-P energy: -56.085 tors. eta vs tors. theta energy: -127.973 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1326.100457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.100457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.521468 (E_RNA) where: Base-Base interactions energy: -936.920 where: short stacking energy: -405.264 Base-Backbone interact. energy: -1.003 local terms energy: -388.598197 where: bonds (distance) C4'-P energy: -68.407 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -85.068 flat angles P-C4'-P energy: -61.584 tors. eta vs tors. theta energy: -116.942 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1268.043603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.043603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.335917 (E_RNA) where: Base-Base interactions energy: -890.777 where: short stacking energy: -360.247 Base-Backbone interact. energy: -1.233 local terms energy: -376.325000 where: bonds (distance) C4'-P energy: -76.454 bonds (distance) P-C4' energy: -72.535 flat angles C4'-P-C4' energy: -72.912 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -99.219 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1260.747941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.747941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.167788 (E_RNA) where: Base-Base interactions energy: -874.040 where: short stacking energy: -373.648 Base-Backbone interact. energy: -0.836 local terms energy: -386.291832 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -84.413 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -110.791 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: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1114.431076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.431076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.033101 (E_RNA) where: Base-Base interactions energy: -785.553 where: short stacking energy: -312.034 Base-Backbone interact. energy: -0.306 local terms energy: -333.174216 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -67.325 flat angles C4'-P-C4' energy: -81.595 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -81.293 Dist. restrs. and SS energy: 4.602 (S_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: 395 Temperature: 1.300000 Total energy: -1010.831878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.831878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.826745 (E_RNA) where: Base-Base interactions energy: -730.941 where: short stacking energy: -299.245 Base-Backbone interact. energy: -1.061 local terms energy: -279.824977 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -71.337 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -76.782 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -929.589500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.589500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.349433 (E_RNA) where: Base-Base interactions energy: -641.527 where: short stacking energy: -274.057 Base-Backbone interact. energy: -3.091 local terms energy: -291.731671 where: bonds (distance) C4'-P energy: -59.193 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: 6.760 (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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1426.346031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.346031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.794563 (E_RNA) where: Base-Base interactions energy: -1016.546 where: short stacking energy: -407.071 Base-Backbone interact. energy: 0.061 local terms energy: -410.309628 where: bonds (distance) C4'-P energy: -79.128 bonds (distance) P-C4' energy: -77.827 flat angles C4'-P-C4' energy: -81.056 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -117.983 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: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1404.750686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.750686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.854965 (E_RNA) where: Base-Base interactions energy: -991.555 where: short stacking energy: -428.123 Base-Backbone interact. energy: -1.767 local terms energy: -411.533303 where: bonds (distance) C4'-P energy: -73.236 bonds (distance) P-C4' energy: -69.534 flat angles C4'-P-C4' energy: -86.399 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -129.518 Dist. restrs. and SS energy: 0.104 (S_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: 396 Temperature: 1.000000 Total energy: -1391.035051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.035051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.414279 (E_RNA) where: Base-Base interactions energy: -977.541 where: short stacking energy: -400.127 Base-Backbone interact. energy: 1.074 local terms energy: -414.946426 where: bonds (distance) C4'-P energy: -73.000 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -88.992 flat angles P-C4'-P energy: -62.603 tors. eta vs tors. theta energy: -116.503 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1374.179814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.179814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.548310 (E_RNA) where: Base-Base interactions energy: -963.506 where: short stacking energy: -409.911 Base-Backbone interact. energy: -1.750 local terms energy: -409.292371 where: bonds (distance) C4'-P energy: -72.382 bonds (distance) P-C4' energy: -69.281 flat angles C4'-P-C4' energy: -84.756 flat angles P-C4'-P energy: -58.867 tors. eta vs tors. theta energy: -124.007 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1302.133077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.133077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.724426 (E_RNA) where: Base-Base interactions energy: -937.569 where: short stacking energy: -367.413 Base-Backbone interact. energy: -1.006 local terms energy: -364.149034 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -78.101 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -105.533 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1238.551387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.551387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.721280 (E_RNA) where: Base-Base interactions energy: -860.845 where: short stacking energy: -377.081 Base-Backbone interact. energy: -2.080 local terms energy: -376.795953 where: bonds (distance) C4'-P energy: -74.602 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -75.508 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -105.133 Dist. restrs. and SS energy: 1.170 (S_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: 396 Temperature: 1.200000 Total energy: -1244.483271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.483271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.340043 (E_RNA) where: Base-Base interactions energy: -896.114 where: short stacking energy: -368.675 Base-Backbone interact. energy: -1.844 local terms energy: -347.382776 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -68.512 flat angles C4'-P-C4' energy: -73.401 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -111.139 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1129.419961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.419961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.662017 (E_RNA) where: Base-Base interactions energy: -816.510 where: short stacking energy: -317.831 Base-Backbone interact. energy: 0.063 local terms energy: -315.215163 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -84.109 Dist. restrs. and SS energy: 2.242 (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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1032.264897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.264897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.309641 (E_RNA) where: Base-Base interactions energy: -725.336 where: short stacking energy: -313.271 Base-Backbone interact. energy: -1.634 local terms energy: -308.339328 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -66.834 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -79.289 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -950.112624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.112624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.367965 (E_RNA) where: Base-Base interactions energy: -674.080 where: short stacking energy: -276.514 Base-Backbone interact. energy: -0.374 local terms energy: -277.913709 where: bonds (distance) C4'-P energy: -62.637 bonds (distance) P-C4' energy: -70.682 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. 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: -1446.373606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.373606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.996610 (E_RNA) where: Base-Base interactions energy: -1011.677 where: short stacking energy: -442.529 Base-Backbone interact. energy: -1.143 local terms energy: -434.176634 where: bonds (distance) C4'-P energy: -84.424 bonds (distance) P-C4' energy: -73.518 flat angles C4'-P-C4' energy: -92.179 flat angles P-C4'-P energy: -56.516 tors. eta vs tors. theta energy: -127.539 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1440.304683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.304683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.650339 (E_RNA) where: Base-Base interactions energy: -1006.854 where: short stacking energy: -433.541 Base-Backbone interact. energy: 0.649 local terms energy: -434.445231 where: bonds (distance) C4'-P energy: -81.396 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -89.826 flat angles P-C4'-P energy: -60.473 tors. eta vs tors. theta energy: -129.893 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: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1387.051423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.051423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.483361 (E_RNA) where: Base-Base interactions energy: -966.784 where: short stacking energy: -419.030 Base-Backbone interact. energy: -3.210 local terms energy: -417.488895 where: bonds (distance) C4'-P energy: -77.467 bonds (distance) P-C4' energy: -72.941 flat angles C4'-P-C4' energy: -90.563 flat angles P-C4'-P energy: -52.889 tors. eta vs tors. theta energy: -123.628 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1356.662303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.662303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.496989 (E_RNA) where: Base-Base interactions energy: -962.827 where: short stacking energy: -396.943 Base-Backbone interact. energy: -0.396 local terms energy: -394.273849 where: bonds (distance) C4'-P energy: -75.511 bonds (distance) P-C4' energy: -72.708 flat angles C4'-P-C4' energy: -80.490 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -120.834 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1339.027340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.027340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.393371 (E_RNA) where: Base-Base interactions energy: -952.274 where: short stacking energy: -387.653 Base-Backbone interact. energy: -0.652 local terms energy: -386.468030 where: bonds (distance) C4'-P energy: -67.541 bonds (distance) P-C4' energy: -75.295 flat angles C4'-P-C4' energy: -85.036 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -111.973 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1258.973633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.973633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.490389 (E_RNA) where: Base-Base interactions energy: -882.049 where: short stacking energy: -358.906 Base-Backbone interact. energy: 0.796 local terms energy: -378.237329 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -76.812 flat angles C4'-P-C4' energy: -82.217 flat angles P-C4'-P energy: -48.317 tors. eta vs tors. theta energy: -105.850 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: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1245.430437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.430437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.796888 (E_RNA) where: Base-Base interactions energy: -874.535 where: short stacking energy: -375.424 Base-Backbone interact. energy: 3.380 local terms energy: -374.642531 where: bonds (distance) C4'-P energy: -70.347 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -78.445 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -115.177 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: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1106.418081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.418081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.219609 (E_RNA) where: Base-Base interactions energy: -769.172 where: short stacking energy: -300.297 Base-Backbone interact. energy: -1.455 local terms energy: -337.592981 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -80.429 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -82.248 Dist. restrs. and SS energy: 1.802 (S_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: 397 Temperature: 1.300000 Total energy: -1136.953230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.953230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.421602 (E_RNA) where: Base-Base interactions energy: -817.020 where: short stacking energy: -331.638 Base-Backbone interact. energy: 3.276 local terms energy: -324.678193 where: bonds (distance) C4'-P energy: -62.778 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -70.356 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -79.915 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: 397 Temperature: 1.350000 Total energy: -935.726511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.726511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.098970 (E_RNA) where: Base-Base interactions energy: -648.580 where: short stacking energy: -260.473 Base-Backbone interact. energy: -1.509 local terms energy: -288.009970 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -68.522 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1458.568530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.568530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.550469 (E_RNA) where: Base-Base interactions energy: -1013.935 where: short stacking energy: -440.453 Base-Backbone interact. energy: -1.239 local terms energy: -444.376832 where: bonds (distance) C4'-P energy: -80.719 bonds (distance) P-C4' energy: -80.023 flat angles C4'-P-C4' energy: -93.703 flat angles P-C4'-P energy: -58.770 tors. eta vs tors. theta energy: -131.162 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1416.753581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.753581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.207031 (E_RNA) where: Base-Base interactions energy: -988.975 where: short stacking energy: -405.037 Base-Backbone interact. energy: -0.624 local terms energy: -427.607750 where: bonds (distance) C4'-P energy: -77.146 bonds (distance) P-C4' energy: -77.706 flat angles C4'-P-C4' energy: -89.703 flat angles P-C4'-P energy: -64.898 tors. eta vs tors. theta energy: -118.155 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1377.992453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.992453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.345920 (E_RNA) where: Base-Base interactions energy: -957.478 where: short stacking energy: -424.495 Base-Backbone interact. energy: 0.880 local terms energy: -421.748542 where: bonds (distance) C4'-P energy: -78.023 bonds (distance) P-C4' energy: -75.243 flat angles C4'-P-C4' energy: -89.727 flat angles P-C4'-P energy: -62.391 tors. eta vs tors. theta energy: -116.364 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: 398 Temperature: 1.050000 Total energy: -1367.121621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.121621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.071087 (E_RNA) where: Base-Base interactions energy: -962.110 where: short stacking energy: -409.120 Base-Backbone interact. energy: -1.604 local terms energy: -404.356860 where: bonds (distance) C4'-P energy: -73.850 bonds (distance) P-C4' energy: -77.330 flat angles C4'-P-C4' energy: -80.480 flat angles P-C4'-P energy: -60.073 tors. eta vs tors. theta energy: -112.624 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1314.108665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.108665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.656064 (E_RNA) where: Base-Base interactions energy: -942.776 where: short stacking energy: -397.087 Base-Backbone interact. energy: -1.968 local terms energy: -369.911966 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -79.044 flat angles P-C4'-P energy: -50.658 tors. eta vs tors. theta energy: -108.801 Dist. restrs. and SS energy: 0.547 (S_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: 398 Temperature: 1.150000 Total energy: -1252.519883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.519883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.287820 (E_RNA) where: Base-Base interactions energy: -892.270 where: short stacking energy: -367.299 Base-Backbone interact. energy: -1.169 local terms energy: -360.849478 where: bonds (distance) C4'-P energy: -79.412 bonds (distance) P-C4' energy: -70.158 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -106.704 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1235.043497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.043497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.412824 (E_RNA) where: Base-Base interactions energy: -871.260 where: short stacking energy: -361.034 Base-Backbone interact. energy: -1.405 local terms energy: -362.747623 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -87.275 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -103.498 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: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1103.647051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.647051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.233271 (E_RNA) where: Base-Base interactions energy: -781.847 where: short stacking energy: -328.229 Base-Backbone interact. energy: -0.530 local terms energy: -321.856993 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -67.122 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -87.761 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: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1111.967994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.967994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.980919 (E_RNA) where: Base-Base interactions energy: -807.840 where: short stacking energy: -311.986 Base-Backbone interact. energy: 2.017 local terms energy: -309.157814 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -73.789 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -994.239145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.239145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.556595 (E_RNA) where: Base-Base interactions energy: -699.197 where: short stacking energy: -286.590 Base-Backbone interact. energy: -2.370 local terms energy: -293.990075 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -77.697 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1455.530216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.530216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.214414 (E_RNA) where: Base-Base interactions energy: -1020.184 where: short stacking energy: -437.696 Base-Backbone interact. energy: -0.549 local terms energy: -435.481040 where: bonds (distance) C4'-P energy: -78.969 bonds (distance) P-C4' energy: -77.729 flat angles C4'-P-C4' energy: -88.192 flat angles P-C4'-P energy: -62.728 tors. eta vs tors. theta energy: -127.863 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1399.075629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.075629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.440198 (E_RNA) where: Base-Base interactions energy: -982.225 where: short stacking energy: -418.510 Base-Backbone interact. energy: -1.389 local terms energy: -415.826183 where: bonds (distance) C4'-P energy: -77.117 bonds (distance) P-C4' energy: -75.204 flat angles C4'-P-C4' energy: -89.760 flat angles P-C4'-P energy: -52.354 tors. eta vs tors. theta energy: -121.390 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1369.794631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.517122 (E_RNA) where: Base-Base interactions energy: -958.350 where: short stacking energy: -403.317 Base-Backbone interact. energy: -0.235 local terms energy: -411.931678 where: bonds (distance) C4'-P energy: -77.888 bonds (distance) P-C4' energy: -71.787 flat angles C4'-P-C4' energy: -85.641 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -119.046 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1364.160165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.160165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.494131 (E_RNA) where: Base-Base interactions energy: -963.702 where: short stacking energy: -400.020 Base-Backbone interact. energy: -1.532 local terms energy: -400.259883 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -83.306 flat angles P-C4'-P energy: -55.368 tors. eta vs tors. theta energy: -122.134 Dist. restrs. and SS energy: 1.334 (S_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: 399 Temperature: 1.100000 Total energy: -1307.109761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.109761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.638500 (E_RNA) where: Base-Base interactions energy: -940.902 where: short stacking energy: -379.316 Base-Backbone interact. energy: -2.764 local terms energy: -363.972250 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -73.615 flat angles C4'-P-C4' energy: -81.349 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -105.396 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1292.283117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.283117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.973665 (E_RNA) where: Base-Base interactions energy: -914.772 where: short stacking energy: -393.338 Base-Backbone interact. energy: 4.701 local terms energy: -382.902391 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -81.922 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -115.594 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1242.967656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.967656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.734841 (E_RNA) where: Base-Base interactions energy: -872.508 where: short stacking energy: -380.837 Base-Backbone interact. energy: -0.985 local terms energy: -370.242348 where: bonds (distance) C4'-P energy: -67.361 bonds (distance) P-C4' energy: -69.662 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -105.444 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1149.713559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.713559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.575807 (E_RNA) where: Base-Base interactions energy: -820.576 where: short stacking energy: -338.448 Base-Backbone interact. energy: 0.272 local terms energy: -332.271617 where: bonds (distance) C4'-P energy: -57.700 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -79.362 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -85.635 Dist. restrs. and SS energy: 2.862 (S_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: 399 Temperature: 1.300000 Total energy: -1074.074680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.074680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.916932 (E_RNA) where: Base-Base interactions energy: -771.457 where: short stacking energy: -314.367 Base-Backbone interact. energy: -1.570 local terms energy: -301.890058 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -85.669 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -978.196622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.196622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.986409 (E_RNA) where: Base-Base interactions energy: -697.383 where: short stacking energy: -285.990 Base-Backbone interact. energy: -2.197 local terms energy: -282.407343 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -72.637 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1446.523506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.523506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.884361 (E_RNA) where: Base-Base interactions energy: -1002.887 where: short stacking energy: -440.721 Base-Backbone interact. energy: -0.918 local terms energy: -443.079345 where: bonds (distance) C4'-P energy: -76.096 bonds (distance) P-C4' energy: -86.066 flat angles C4'-P-C4' energy: -90.090 flat angles P-C4'-P energy: -58.219 tors. eta vs tors. theta energy: -132.608 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1397.225450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.225450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.655970 (E_RNA) where: Base-Base interactions energy: -984.016 where: short stacking energy: -416.143 Base-Backbone interact. energy: 2.978 local terms energy: -416.617638 where: bonds (distance) C4'-P energy: -81.706 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -78.719 flat angles P-C4'-P energy: -62.230 tors. eta vs tors. theta energy: -126.200 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1390.265970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.265970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.697590 (E_RNA) where: Base-Base interactions energy: -978.225 where: short stacking energy: -413.422 Base-Backbone interact. energy: -0.355 local terms energy: -412.116709 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -80.002 flat angles C4'-P-C4' energy: -82.747 flat angles P-C4'-P energy: -55.287 tors. eta vs tors. theta energy: -124.214 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1358.594468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.594468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.771646 (E_RNA) where: Base-Base interactions energy: -959.264 where: short stacking energy: -394.649 Base-Backbone interact. energy: -0.813 local terms energy: -398.694572 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -77.487 flat angles C4'-P-C4' energy: -90.540 flat angles P-C4'-P energy: -53.575 tors. eta vs tors. theta energy: -117.505 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1308.046846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.046846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.497154 (E_RNA) where: Base-Base interactions energy: -916.606 where: short stacking energy: -374.993 Base-Backbone interact. energy: -2.101 local terms energy: -390.790863 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -84.649 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -111.447 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: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1279.893345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.893345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.500602 (E_RNA) where: Base-Base interactions energy: -909.030 where: short stacking energy: -388.241 Base-Backbone interact. energy: 0.124 local terms energy: -371.594924 where: bonds (distance) C4'-P energy: -69.591 bonds (distance) P-C4' energy: -65.281 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -54.214 tors. eta vs tors. theta energy: -106.282 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1264.681935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.681935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.527995 (E_RNA) where: Base-Base interactions energy: -892.058 where: short stacking energy: -392.101 Base-Backbone interact. energy: -2.110 local terms energy: -371.359460 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -79.697 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -116.287 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1149.735202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.735202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.853519 (E_RNA) where: Base-Base interactions energy: -823.677 where: short stacking energy: -336.074 Base-Backbone interact. energy: 3.384 local terms energy: -331.559834 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -77.339 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -93.230 Dist. restrs. and SS energy: 2.118 (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: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -971.017189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.017189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.601382 (E_RNA) where: Base-Base interactions energy: -660.377 where: short stacking energy: -261.082 Base-Backbone interact. energy: -2.852 local terms energy: -310.371902 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -65.220 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: 400 Temperature: 1.350000 Total energy: -964.978403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.978403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.980116 (E_RNA) where: Base-Base interactions energy: -686.272 where: short stacking energy: -278.583 Base-Backbone interact. energy: -0.887 local terms energy: -289.820834 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -51.616 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 12.002 (S_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: -1442.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.634035 (E_RNA) where: Base-Base interactions energy: -1029.764 where: short stacking energy: -451.688 Base-Backbone interact. energy: 1.246 local terms energy: -415.116208 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -85.801 flat angles P-C4'-P energy: -57.656 tors. eta vs tors. theta energy: -128.518 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1424.416255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.416255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.962839 (E_RNA) where: Base-Base interactions energy: -1006.194 where: short stacking energy: -445.085 Base-Backbone interact. energy: -1.516 local terms energy: -417.253031 where: bonds (distance) C4'-P energy: -71.377 bonds (distance) P-C4' energy: -74.508 flat angles C4'-P-C4' energy: -95.676 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -126.051 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. 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: -1374.746351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.746351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.190209 (E_RNA) where: Base-Base interactions energy: -964.925 where: short stacking energy: -420.755 Base-Backbone interact. energy: -1.253 local terms energy: -409.011537 where: bonds (distance) C4'-P energy: -73.084 bonds (distance) P-C4' energy: -70.486 flat angles C4'-P-C4' energy: -81.303 flat angles P-C4'-P energy: -60.627 tors. eta vs tors. theta energy: -123.510 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1355.377904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.377904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.903528 (E_RNA) where: Base-Base interactions energy: -955.929 where: short stacking energy: -400.049 Base-Backbone interact. energy: -1.935 local terms energy: -398.038763 where: bonds (distance) C4'-P energy: -72.639 bonds (distance) P-C4' energy: -78.094 flat angles C4'-P-C4' energy: -78.810 flat angles P-C4'-P energy: -53.421 tors. eta vs tors. theta energy: -115.075 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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1287.932668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.932668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.689713 (E_RNA) where: Base-Base interactions energy: -904.992 where: short stacking energy: -393.349 Base-Backbone interact. energy: -0.317 local terms energy: -383.380269 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -71.749 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -119.857 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1301.917224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.917224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.233850 (E_RNA) where: Base-Base interactions energy: -905.477 where: short stacking energy: -382.185 Base-Backbone interact. energy: 2.246 local terms energy: -400.002901 where: bonds (distance) C4'-P energy: -74.793 bonds (distance) P-C4' energy: -74.079 flat angles C4'-P-C4' energy: -80.408 flat angles P-C4'-P energy: -58.795 tors. eta vs tors. theta energy: -111.928 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1170.901466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.901466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.262103 (E_RNA) where: Base-Base interactions energy: -821.691 where: short stacking energy: -349.627 Base-Backbone interact. energy: -0.800 local terms energy: -350.771072 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -66.034 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -101.121 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1023.179891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.179891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.096802 (E_RNA) where: Base-Base interactions energy: -725.240 where: short stacking energy: -300.336 Base-Backbone interact. energy: -1.907 local terms energy: -297.948953 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -76.270 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -71.973 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: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1093.405872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.405872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.946511 (E_RNA) where: Base-Base interactions energy: -783.644 where: short stacking energy: -321.599 Base-Backbone interact. energy: -1.571 local terms energy: -309.731876 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -93.554 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: 401 Temperature: 1.350000 Total energy: -991.357708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.357708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.067696 (E_RNA) where: Base-Base interactions energy: -681.933 where: short stacking energy: -271.022 Base-Backbone interact. energy: -0.519 local terms energy: -310.615900 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -70.665 flat angles C4'-P-C4' energy: -80.236 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -70.491 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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1433.808897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.808897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.525229 (E_RNA) where: Base-Base interactions energy: -1007.183 where: short stacking energy: -440.253 Base-Backbone interact. energy: -2.355 local terms energy: -424.986753 where: bonds (distance) C4'-P energy: -71.702 bonds (distance) P-C4' energy: -79.133 flat angles C4'-P-C4' energy: -94.046 flat angles P-C4'-P energy: -53.519 tors. eta vs tors. theta energy: -126.587 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: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1437.462164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.462164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.004362 (E_RNA) where: Base-Base interactions energy: -1022.100 where: short stacking energy: -435.884 Base-Backbone interact. energy: -0.661 local terms energy: -415.242836 where: bonds (distance) C4'-P energy: -73.438 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -86.038 flat angles P-C4'-P energy: -59.897 tors. eta vs tors. theta energy: -130.221 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: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1372.022212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.022212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.281987 (E_RNA) where: Base-Base interactions energy: -993.342 where: short stacking energy: -430.938 Base-Backbone interact. energy: 0.280 local terms energy: -379.219758 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -71.895 flat angles C4'-P-C4' energy: -71.498 flat angles P-C4'-P energy: -51.528 tors. eta vs tors. theta energy: -119.408 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1376.252787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.252787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.187890 (E_RNA) where: Base-Base interactions energy: -969.310 where: short stacking energy: -408.878 Base-Backbone interact. energy: -1.792 local terms energy: -406.086013 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -78.262 flat angles C4'-P-C4' energy: -77.083 flat angles P-C4'-P energy: -58.488 tors. eta vs tors. theta energy: -125.199 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1291.325058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.325058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.001370 (E_RNA) where: Base-Base interactions energy: -933.827 where: short stacking energy: -387.925 Base-Backbone interact. energy: -0.849 local terms energy: -357.325385 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -77.873 flat angles P-C4'-P energy: -59.793 tors. eta vs tors. theta energy: -118.476 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1269.175180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.175180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.099717 (E_RNA) where: Base-Base interactions energy: -889.736 where: short stacking energy: -377.290 Base-Backbone interact. energy: -0.408 local terms energy: -379.955208 where: bonds (distance) C4'-P energy: -79.212 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -81.472 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -106.172 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1190.189716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.189716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.745072 (E_RNA) where: Base-Base interactions energy: -838.299 where: short stacking energy: -341.257 Base-Backbone interact. energy: -2.000 local terms energy: -354.446152 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -68.607 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -97.683 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1028.616050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.616050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.748450 (E_RNA) where: Base-Base interactions energy: -716.586 where: short stacking energy: -298.869 Base-Backbone interact. energy: 4.677 local terms energy: -320.839336 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -62.835 flat angles C4'-P-C4' energy: -78.541 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -86.412 Dist. restrs. and SS energy: 4.132 (S_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: 402 Temperature: 1.300000 Total energy: -1134.472820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.472820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.667496 (E_RNA) where: Base-Base interactions energy: -810.736 where: short stacking energy: -344.225 Base-Backbone interact. energy: 4.827 local terms energy: -331.757754 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -67.032 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -51.640 tors. eta vs tors. theta energy: -96.095 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1054.266080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.266080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.033469 (E_RNA) where: Base-Base interactions energy: -749.643 where: short stacking energy: -306.779 Base-Backbone interact. energy: -0.906 local terms energy: -311.484176 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -56.367 tors. eta vs tors. theta energy: -82.398 Dist. restrs. and SS energy: 7.767 (S_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: 403 Temperature: 0.900000 Total energy: -1413.138612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.138612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.671165 (E_RNA) where: Base-Base interactions energy: -997.511 where: short stacking energy: -420.767 Base-Backbone interact. energy: -1.488 local terms energy: -414.672452 where: bonds (distance) C4'-P energy: -73.698 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -81.371 flat angles P-C4'-P energy: -61.805 tors. eta vs tors. theta energy: -123.581 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: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1438.532936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.532936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.102479 (E_RNA) where: Base-Base interactions energy: -1002.022 where: short stacking energy: -434.010 Base-Backbone interact. energy: 0.193 local terms energy: -437.273367 where: bonds (distance) C4'-P energy: -75.444 bonds (distance) P-C4' energy: -74.601 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -65.459 tors. eta vs tors. theta energy: -136.108 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: 403 Temperature: 1.000000 Total energy: -1385.079744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.079744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.510704 (E_RNA) where: Base-Base interactions energy: -964.609 where: short stacking energy: -425.045 Base-Backbone interact. energy: 0.376 local terms energy: -421.278082 where: bonds (distance) C4'-P energy: -75.237 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -93.474 flat angles P-C4'-P energy: -59.227 tors. eta vs tors. theta energy: -122.819 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: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1352.098330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.098330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.551276 (E_RNA) where: Base-Base interactions energy: -943.978 where: short stacking energy: -415.519 Base-Backbone interact. energy: 2.319 local terms energy: -410.891971 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -70.209 flat angles C4'-P-C4' energy: -85.391 flat angles P-C4'-P energy: -62.483 tors. eta vs tors. theta energy: -123.282 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: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1309.497017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.497017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.960675 (E_RNA) where: Base-Base interactions energy: -931.299 where: short stacking energy: -387.642 Base-Backbone interact. energy: -0.549 local terms energy: -378.112657 where: bonds (distance) C4'-P energy: -64.913 bonds (distance) P-C4' energy: -66.616 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -116.963 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1265.692469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.692469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.636198 (E_RNA) where: Base-Base interactions energy: -887.132 where: short stacking energy: -373.599 Base-Backbone interact. energy: -0.611 local terms energy: -378.893171 where: bonds (distance) C4'-P energy: -72.420 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -110.203 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: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1175.279856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.279856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.953669 (E_RNA) where: Base-Base interactions energy: -812.503 where: short stacking energy: -351.866 Base-Backbone interact. energy: -1.562 local terms energy: -361.888701 where: bonds (distance) C4'-P energy: -69.417 bonds (distance) P-C4' energy: -80.678 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -98.290 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: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1139.790771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.790771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.414695 (E_RNA) where: Base-Base interactions energy: -780.509 where: short stacking energy: -331.753 Base-Backbone interact. energy: -0.316 local terms energy: -365.590323 where: bonds (distance) C4'-P energy: -73.247 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -98.260 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1022.112753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.112753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.422518 (E_RNA) where: Base-Base interactions energy: -700.248 where: short stacking energy: -272.929 Base-Backbone interact. energy: -1.126 local terms energy: -328.047562 where: bonds (distance) C4'-P energy: -68.053 bonds (distance) P-C4' energy: -74.032 flat angles C4'-P-C4' energy: -69.207 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1023.512775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.512775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.986623 (E_RNA) where: Base-Base interactions energy: -730.587 where: short stacking energy: -291.109 Base-Backbone interact. energy: 3.357 local terms energy: -298.756619 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -64.351 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 2.474 (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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1428.998894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.998894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.368506 (E_RNA) where: Base-Base interactions energy: -1005.290 where: short stacking energy: -421.018 Base-Backbone interact. energy: -1.975 local terms energy: -422.103677 where: bonds (distance) C4'-P energy: -68.225 bonds (distance) P-C4' energy: -82.202 flat angles C4'-P-C4' energy: -86.628 flat angles P-C4'-P energy: -59.952 tors. eta vs tors. theta energy: -125.096 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: 404 Temperature: 0.950000 Total energy: -1395.633899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.633899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.732442 (E_RNA) where: Base-Base interactions energy: -978.804 where: short stacking energy: -413.888 Base-Backbone interact. energy: -2.139 local terms energy: -415.789098 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -78.740 flat angles C4'-P-C4' energy: -86.938 flat angles P-C4'-P energy: -68.173 tors. eta vs tors. theta energy: -121.839 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: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1390.949603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.949603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.151249 (E_RNA) where: Base-Base interactions energy: -973.523 where: short stacking energy: -427.233 Base-Backbone interact. energy: 0.254 local terms energy: -417.882131 where: bonds (distance) C4'-P energy: -70.385 bonds (distance) P-C4' energy: -76.763 flat angles C4'-P-C4' energy: -84.906 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -124.435 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: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1369.904602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.904602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.803157 (E_RNA) where: Base-Base interactions energy: -961.089 where: short stacking energy: -407.657 Base-Backbone interact. energy: -1.192 local terms energy: -408.521840 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -85.959 flat angles P-C4'-P energy: -53.815 tors. eta vs tors. theta energy: -123.318 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1323.014298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.014298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.765476 (E_RNA) where: Base-Base interactions energy: -935.469 where: short stacking energy: -383.350 Base-Backbone interact. energy: -1.735 local terms energy: -386.561860 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -85.179 flat angles P-C4'-P energy: -57.097 tors. eta vs tors. theta energy: -112.674 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1280.069869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.069869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.823083 (E_RNA) where: Base-Base interactions energy: -900.532 where: short stacking energy: -396.495 Base-Backbone interact. energy: 1.624 local terms energy: -381.915886 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -72.051 flat angles C4'-P-C4' energy: -84.639 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -116.729 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1163.836902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.836902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.179734 (E_RNA) where: Base-Base interactions energy: -828.078 where: short stacking energy: -341.729 Base-Backbone interact. energy: -2.748 local terms energy: -334.353417 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -73.856 flat angles P-C4'-P energy: -55.661 tors. eta vs tors. theta energy: -94.808 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1132.270939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.270939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.036387 (E_RNA) where: Base-Base interactions energy: -802.867 where: short stacking energy: -352.783 Base-Backbone interact. energy: 4.168 local terms energy: -334.337447 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -69.120 flat angles P-C4'-P energy: -57.152 tors. eta vs tors. theta energy: -96.533 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1025.882515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.882515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.741783 (E_RNA) where: Base-Base interactions energy: -714.400 where: short stacking energy: -281.419 Base-Backbone interact. energy: 0.025 local terms energy: -317.367057 where: bonds (distance) C4'-P energy: -65.526 bonds (distance) P-C4' energy: -73.472 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -932.093044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.093044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.366673 (E_RNA) where: Base-Base interactions energy: -656.823 where: short stacking energy: -269.585 Base-Backbone interact. energy: -0.958 local terms energy: -277.585551 where: bonds (distance) C4'-P energy: -61.556 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -67.059 Dist. restrs. and SS energy: 3.274 (S_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: -1440.922039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.922039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.125495 (E_RNA) where: Base-Base interactions energy: -1012.072 where: short stacking energy: -437.316 Base-Backbone interact. energy: 0.626 local terms energy: -429.679265 where: bonds (distance) C4'-P energy: -72.627 bonds (distance) P-C4' energy: -79.934 flat angles C4'-P-C4' energy: -94.566 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -130.705 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1414.407190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.407190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.980982 (E_RNA) where: Base-Base interactions energy: -993.486 where: short stacking energy: -450.330 Base-Backbone interact. energy: 0.032 local terms energy: -421.527241 where: bonds (distance) C4'-P energy: -76.107 bonds (distance) P-C4' energy: -70.857 flat angles C4'-P-C4' energy: -83.777 flat angles P-C4'-P energy: -60.377 tors. eta vs tors. theta energy: -130.410 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: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1382.508664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.508664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.889374 (E_RNA) where: Base-Base interactions energy: -987.187 where: short stacking energy: -432.422 Base-Backbone interact. energy: -1.272 local terms energy: -394.430203 where: bonds (distance) C4'-P energy: -70.251 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -81.746 flat angles P-C4'-P energy: -57.956 tors. eta vs tors. theta energy: -123.536 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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1372.488334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.488334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.834199 (E_RNA) where: Base-Base interactions energy: -961.543 where: short stacking energy: -404.429 Base-Backbone interact. energy: -0.909 local terms energy: -410.381868 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -74.424 flat angles C4'-P-C4' energy: -85.838 flat angles P-C4'-P energy: -59.230 tors. eta vs tors. theta energy: -126.793 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1308.109054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.109054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.006489 (E_RNA) where: Base-Base interactions energy: -938.566 where: short stacking energy: -405.522 Base-Backbone interact. energy: 1.207 local terms energy: -371.646631 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -74.911 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -116.225 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1285.405198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.405198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.981245 (E_RNA) where: Base-Base interactions energy: -906.776 where: short stacking energy: -381.530 Base-Backbone interact. energy: -2.047 local terms energy: -377.159124 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -87.075 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -109.795 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1177.424876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.424876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.439595 (E_RNA) where: Base-Base interactions energy: -844.343 where: short stacking energy: -351.869 Base-Backbone interact. energy: 3.372 local terms energy: -337.468252 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -102.162 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: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1083.330088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.330088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.743649 (E_RNA) where: Base-Base interactions energy: -760.230 where: short stacking energy: -306.219 Base-Backbone interact. energy: -0.686 local terms energy: -323.827916 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -74.688 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: 1.414 (S_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: 405 Temperature: 1.300000 Total energy: -1100.210681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.210681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.352672 (E_RNA) where: Base-Base interactions energy: -768.728 where: short stacking energy: -319.942 Base-Backbone interact. energy: -1.583 local terms energy: -331.041729 where: bonds (distance) C4'-P energy: -72.975 bonds (distance) P-C4' energy: -60.918 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -88.492 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -924.884037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.884037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.333449 (E_RNA) where: Base-Base interactions energy: -631.799 where: short stacking energy: -255.898 Base-Backbone interact. energy: -2.370 local terms energy: -296.163640 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 5.449 (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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1433.981913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.981913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.579551 (E_RNA) where: Base-Base interactions energy: -1004.162 where: short stacking energy: -433.139 Base-Backbone interact. energy: -1.514 local terms energy: -428.903119 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -80.402 flat angles C4'-P-C4' energy: -83.445 flat angles P-C4'-P energy: -63.949 tors. eta vs tors. theta energy: -125.052 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: 406 Temperature: 0.950000 Total energy: -1415.801256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.801256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.059142 (E_RNA) where: Base-Base interactions energy: -988.713 where: short stacking energy: -428.977 Base-Backbone interact. energy: -1.340 local terms energy: -426.006096 where: bonds (distance) C4'-P energy: -72.582 bonds (distance) P-C4' energy: -71.972 flat angles C4'-P-C4' energy: -92.438 flat angles P-C4'-P energy: -65.506 tors. eta vs tors. theta energy: -123.507 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: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1397.244914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.244914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.907262 (E_RNA) where: Base-Base interactions energy: -992.740 where: short stacking energy: -415.071 Base-Backbone interact. energy: -1.865 local terms energy: -403.302536 where: bonds (distance) C4'-P energy: -65.268 bonds (distance) P-C4' energy: -69.371 flat angles C4'-P-C4' energy: -82.836 flat angles P-C4'-P energy: -67.300 tors. eta vs tors. theta energy: -118.527 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1355.852950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.852950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.248670 (E_RNA) where: Base-Base interactions energy: -962.176 where: short stacking energy: -413.858 Base-Backbone interact. energy: -0.893 local terms energy: -393.180202 where: bonds (distance) C4'-P energy: -65.527 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -89.383 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -115.726 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1312.617438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.617438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.367562 (E_RNA) where: Base-Base interactions energy: -922.577 where: short stacking energy: -385.392 Base-Backbone interact. energy: -2.065 local terms energy: -388.725346 where: bonds (distance) C4'-P energy: -64.271 bonds (distance) P-C4' energy: -75.096 flat angles C4'-P-C4' energy: -81.342 flat angles P-C4'-P energy: -55.366 tors. eta vs tors. theta energy: -112.649 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1247.695499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.695499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.150486 (E_RNA) where: Base-Base interactions energy: -906.491 where: short stacking energy: -359.754 Base-Backbone interact. energy: -1.370 local terms energy: -340.289768 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -70.617 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -97.363 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1200.590456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.590456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.674895 (E_RNA) where: Base-Base interactions energy: -853.416 where: short stacking energy: -347.230 Base-Backbone interact. energy: -3.031 local terms energy: -346.227956 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -75.986 flat angles C4'-P-C4' energy: -77.462 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -102.659 Dist. restrs. and SS energy: 2.084 (S_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: 406 Temperature: 1.250000 Total energy: -1030.058974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.058974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.832885 (E_RNA) where: Base-Base interactions energy: -717.115 where: short stacking energy: -301.678 Base-Backbone interact. energy: 0.205 local terms energy: -314.922938 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -77.986 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -73.216 Dist. restrs. and SS energy: 1.774 (S_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: 406 Temperature: 1.300000 Total energy: -1045.731587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.731587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.080920 (E_RNA) where: Base-Base interactions energy: -760.404 where: short stacking energy: -331.525 Base-Backbone interact. energy: -0.777 local terms energy: -287.900449 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -86.096 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: 406 Temperature: 1.350000 Total energy: -951.433131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.433131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.567275 (E_RNA) where: Base-Base interactions energy: -670.329 where: short stacking energy: -265.483 Base-Backbone interact. energy: 1.933 local terms energy: -288.170546 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 5.134 (S_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: -1434.789414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.789414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.517235 (E_RNA) where: Base-Base interactions energy: -1001.059 where: short stacking energy: -424.302 Base-Backbone interact. energy: -0.484 local terms energy: -433.974078 where: bonds (distance) C4'-P energy: -68.444 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -93.133 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: -127.614 Dist. restrs. and SS energy: 0.728 (S_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: 407 Temperature: 0.950000 Total energy: -1430.160376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.160376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.601890 (E_RNA) where: Base-Base interactions energy: -1001.046 where: short stacking energy: -437.625 Base-Backbone interact. energy: -0.539 local terms energy: -429.017259 where: bonds (distance) C4'-P energy: -79.309 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -89.173 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -127.636 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: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1407.813881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.813881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.339445 (E_RNA) where: Base-Base interactions energy: -985.411 where: short stacking energy: -422.370 Base-Backbone interact. energy: -2.105 local terms energy: -420.822913 where: bonds (distance) C4'-P energy: -79.034 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -86.151 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -124.191 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1323.682568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.682568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.381002 (E_RNA) where: Base-Base interactions energy: -912.430 where: short stacking energy: -385.795 Base-Backbone interact. energy: -2.277 local terms energy: -409.673629 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -77.368 flat angles C4'-P-C4' energy: -87.425 flat angles P-C4'-P energy: -61.103 tors. eta vs tors. theta energy: -115.109 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: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1317.334519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.334519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.854861 (E_RNA) where: Base-Base interactions energy: -924.696 where: short stacking energy: -397.382 Base-Backbone interact. energy: -1.721 local terms energy: -391.437758 where: bonds (distance) C4'-P energy: -62.886 bonds (distance) P-C4' energy: -79.939 flat angles C4'-P-C4' energy: -78.185 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -120.491 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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1257.906904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.906904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.509189 (E_RNA) where: Base-Base interactions energy: -892.181 where: short stacking energy: -376.264 Base-Backbone interact. energy: -3.491 local terms energy: -362.837019 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -89.294 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -105.920 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1219.551077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.551077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.769540 (E_RNA) where: Base-Base interactions energy: -866.943 where: short stacking energy: -355.623 Base-Backbone interact. energy: -0.575 local terms energy: -353.251698 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -70.877 flat angles C4'-P-C4' energy: -80.751 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -97.502 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1032.168103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.168103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.423641 (E_RNA) where: Base-Base interactions energy: -713.981 where: short stacking energy: -291.086 Base-Backbone interact. energy: 0.642 local terms energy: -320.084721 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -73.444 flat angles C4'-P-C4' energy: -73.226 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -77.948 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1066.538278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.538278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.282421 (E_RNA) where: Base-Base interactions energy: -762.557 where: short stacking energy: -305.166 Base-Backbone interact. energy: -3.723 local terms energy: -302.003020 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -73.654 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -955.436916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.436916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.144389 (E_RNA) where: Base-Base interactions energy: -674.787 where: short stacking energy: -282.989 Base-Backbone interact. energy: -2.979 local terms energy: -281.379152 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -69.541 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: 3.707 (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: 408 Temperature: 0.900000 Total energy: -1465.356655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.356655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.720223 (E_RNA) where: Base-Base interactions energy: -1058.583 where: short stacking energy: -446.388 Base-Backbone interact. energy: -1.190 local terms energy: -405.947498 where: bonds (distance) C4'-P energy: -71.502 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -89.979 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -125.822 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1426.673299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.673299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.033950 (E_RNA) where: Base-Base interactions energy: -999.252 where: short stacking energy: -443.832 Base-Backbone interact. energy: -1.615 local terms energy: -426.167288 where: bonds (distance) C4'-P energy: -74.926 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -95.743 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -131.377 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1380.128444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.128444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.579723 (E_RNA) where: Base-Base interactions energy: -959.153 where: short stacking energy: -400.040 Base-Backbone interact. energy: -0.821 local terms energy: -422.605932 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -81.117 flat angles C4'-P-C4' energy: -92.863 flat angles P-C4'-P energy: -64.153 tors. eta vs tors. theta energy: -119.984 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: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1340.681940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.681940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.521817 (E_RNA) where: Base-Base interactions energy: -940.212 where: short stacking energy: -395.601 Base-Backbone interact. energy: -0.169 local terms energy: -401.140982 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -84.325 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -120.415 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1272.942158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.942158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.669855 (E_RNA) where: Base-Base interactions energy: -918.926 where: short stacking energy: -355.854 Base-Backbone interact. energy: -1.727 local terms energy: -353.016966 where: bonds (distance) C4'-P energy: -73.868 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -66.703 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -100.269 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1263.762062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.762062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.390121 (E_RNA) where: Base-Base interactions energy: -889.825 where: short stacking energy: -372.305 Base-Backbone interact. energy: 0.977 local terms energy: -375.542560 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -77.787 flat angles C4'-P-C4' energy: -77.648 flat angles P-C4'-P energy: -54.154 tors. eta vs tors. theta energy: -106.947 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1200.442691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.442691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.768711 (E_RNA) where: Base-Base interactions energy: -860.930 where: short stacking energy: -353.241 Base-Backbone interact. energy: 0.152 local terms energy: -340.990682 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -65.402 flat angles C4'-P-C4' energy: -79.926 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -106.145 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: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1067.330769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.330769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.055895 (E_RNA) where: Base-Base interactions energy: -732.819 where: short stacking energy: -321.675 Base-Backbone interact. energy: 0.021 local terms energy: -338.257493 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -62.293 flat angles C4'-P-C4' energy: -81.454 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -85.537 Dist. restrs. and SS energy: 3.725 (S_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: 408 Temperature: 1.300000 Total energy: -1101.031687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.031687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.216441 (E_RNA) where: Base-Base interactions energy: -805.413 where: short stacking energy: -310.137 Base-Backbone interact. energy: -0.735 local terms energy: -296.068563 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -78.430 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -925.049906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.049906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.563040 (E_RNA) where: Base-Base interactions energy: -657.892 where: short stacking energy: -279.380 Base-Backbone interact. energy: 0.383 local terms energy: -271.054367 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 3.513 (S_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: -1449.077813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.077813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.351184 (E_RNA) where: Base-Base interactions energy: -1026.553 where: short stacking energy: -439.587 Base-Backbone interact. energy: -2.778 local terms energy: -420.019584 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -77.766 flat angles C4'-P-C4' energy: -83.477 flat angles P-C4'-P energy: -61.732 tors. eta vs tors. theta energy: -126.138 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: 409 Temperature: 0.950000 Total energy: -1407.532191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.532191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.250955 (E_RNA) where: Base-Base interactions energy: -989.433 where: short stacking energy: -430.620 Base-Backbone interact. energy: -1.905 local terms energy: -416.913622 where: bonds (distance) C4'-P energy: -79.302 bonds (distance) P-C4' energy: -72.330 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -126.022 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1401.591059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.591059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.971119 (E_RNA) where: Base-Base interactions energy: -979.757 where: short stacking energy: -431.274 Base-Backbone interact. energy: 0.151 local terms energy: -422.364363 where: bonds (distance) C4'-P energy: -79.376 bonds (distance) P-C4' energy: -79.312 flat angles C4'-P-C4' energy: -83.659 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -127.143 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: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1311.415248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.415248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.023378 (E_RNA) where: Base-Base interactions energy: -929.338 where: short stacking energy: -386.680 Base-Backbone interact. energy: -0.981 local terms energy: -381.704500 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -67.160 flat angles C4'-P-C4' energy: -85.449 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -111.726 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1317.063799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.063799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.468681 (E_RNA) where: Base-Base interactions energy: -946.495 where: short stacking energy: -384.869 Base-Backbone interact. energy: 3.602 local terms energy: -374.575418 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -86.754 flat angles P-C4'-P energy: -62.832 tors. eta vs tors. theta energy: -102.505 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1271.137480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.137480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.520639 (E_RNA) where: Base-Base interactions energy: -899.210 where: short stacking energy: -369.946 Base-Backbone interact. energy: 0.215 local terms energy: -372.525746 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -61.277 tors. eta vs tors. theta energy: -107.751 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1194.526569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.526569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.900733 (E_RNA) where: Base-Base interactions energy: -855.298 where: short stacking energy: -364.990 Base-Backbone interact. energy: 0.621 local terms energy: -340.223311 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -98.191 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1175.245359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.245359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.869434 (E_RNA) where: Base-Base interactions energy: -844.986 where: short stacking energy: -356.636 Base-Backbone interact. energy: -1.395 local terms energy: -329.488025 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -68.975 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -102.344 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1084.941098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.941098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.558864 (E_RNA) where: Base-Base interactions energy: -771.107 where: short stacking energy: -337.864 Base-Backbone interact. energy: 0.808 local terms energy: -317.259831 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -75.537 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -85.706 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -914.218620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.218620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.620376 (E_RNA) where: Base-Base interactions energy: -643.594 where: short stacking energy: -277.468 Base-Backbone interact. energy: -0.689 local terms energy: -272.336971 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 2.402 (S_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: -1443.670349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.670349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.996431 (E_RNA) where: Base-Base interactions energy: -1014.166 where: short stacking energy: -443.494 Base-Backbone interact. energy: -2.083 local terms energy: -427.747103 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -73.624 flat angles C4'-P-C4' energy: -87.364 flat angles P-C4'-P energy: -64.009 tors. eta vs tors. theta energy: -133.987 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: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1400.718261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.718261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.516319 (E_RNA) where: Base-Base interactions energy: -974.720 where: short stacking energy: -425.139 Base-Backbone interact. energy: -2.777 local terms energy: -424.019352 where: bonds (distance) C4'-P energy: -71.997 bonds (distance) P-C4' energy: -83.462 flat angles C4'-P-C4' energy: -88.924 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -126.682 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1391.865032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.865032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.435038 (E_RNA) where: Base-Base interactions energy: -960.470 where: short stacking energy: -412.872 Base-Backbone interact. energy: 0.939 local terms energy: -432.904475 where: bonds (distance) C4'-P energy: -82.300 bonds (distance) P-C4' energy: -76.222 flat angles C4'-P-C4' energy: -88.529 flat angles P-C4'-P energy: -61.340 tors. eta vs tors. theta energy: -124.514 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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1319.367849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.367849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.449769 (E_RNA) where: Base-Base interactions energy: -927.823 where: short stacking energy: -390.716 Base-Backbone interact. energy: -1.415 local terms energy: -391.211087 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -79.337 flat angles C4'-P-C4' energy: -73.673 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -112.566 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: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1273.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.669574 (E_RNA) where: Base-Base interactions energy: -915.991 where: short stacking energy: -366.111 Base-Backbone interact. energy: -0.067 local terms energy: -357.611712 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -63.922 flat angles C4'-P-C4' energy: -73.908 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -110.763 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1267.875371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.875371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.493946 (E_RNA) where: Base-Base interactions energy: -891.237 where: short stacking energy: -374.793 Base-Backbone interact. energy: -0.981 local terms energy: -376.275561 where: bonds (distance) C4'-P energy: -59.114 bonds (distance) P-C4' energy: -77.916 flat angles C4'-P-C4' energy: -81.239 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -108.408 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1223.406270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.406270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.268012 (E_RNA) where: Base-Base interactions energy: -858.898 where: short stacking energy: -361.836 Base-Backbone interact. energy: 4.663 local terms energy: -370.032630 where: bonds (distance) C4'-P energy: -74.864 bonds (distance) P-C4' energy: -66.994 flat angles C4'-P-C4' energy: -72.113 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -103.063 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1190.128370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.128370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.229158 (E_RNA) where: Base-Base interactions energy: -846.892 where: short stacking energy: -364.263 Base-Backbone interact. energy: 3.119 local terms energy: -347.456632 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -85.781 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -101.391 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1068.161189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.161189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.440975 (E_RNA) where: Base-Base interactions energy: -764.132 where: short stacking energy: -312.815 Base-Backbone interact. energy: -1.443 local terms energy: -305.865221 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -67.606 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -80.558 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -956.962712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.962712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.967761 (E_RNA) where: Base-Base interactions energy: -654.161 where: short stacking energy: -254.103 Base-Backbone interact. energy: 0.943 local terms energy: -304.749091 where: bonds (distance) C4'-P energy: -62.945 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -62.311 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1433.191199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.191199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.671411 (E_RNA) where: Base-Base interactions energy: -1020.585 where: short stacking energy: -432.018 Base-Backbone interact. energy: 2.644 local terms energy: -415.730428 where: bonds (distance) C4'-P energy: -75.851 bonds (distance) P-C4' energy: -69.340 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -59.959 tors. eta vs tors. theta energy: -123.710 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1399.112412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.112412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.000695 (E_RNA) where: Base-Base interactions energy: -995.401 where: short stacking energy: -416.289 Base-Backbone interact. energy: -3.644 local terms energy: -400.956035 where: bonds (distance) C4'-P energy: -65.601 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -83.719 flat angles P-C4'-P energy: -65.725 tors. eta vs tors. theta energy: -122.105 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: 411 Temperature: 1.000000 Total energy: -1391.921249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.921249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.696162 (E_RNA) where: Base-Base interactions energy: -994.272 where: short stacking energy: -440.103 Base-Backbone interact. energy: -0.929 local terms energy: -397.494502 where: bonds (distance) C4'-P energy: -68.628 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -84.873 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -128.655 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: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1331.102166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.102166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.679931 (E_RNA) where: Base-Base interactions energy: -939.330 where: short stacking energy: -410.119 Base-Backbone interact. energy: 1.491 local terms energy: -393.841208 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -85.249 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -122.809 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1304.810382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.810382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.560778 (E_RNA) where: Base-Base interactions energy: -924.467 where: short stacking energy: -412.456 Base-Backbone interact. energy: -0.528 local terms energy: -380.566244 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -84.707 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -112.113 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1287.662668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.662668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.125369 (E_RNA) where: Base-Base interactions energy: -934.385 where: short stacking energy: -376.488 Base-Backbone interact. energy: -1.562 local terms energy: -352.177772 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -76.702 flat angles P-C4'-P energy: -49.496 tors. eta vs tors. theta energy: -103.909 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: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1270.572428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.572428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.697145 (E_RNA) where: Base-Base interactions energy: -897.720 where: short stacking energy: -368.562 Base-Backbone interact. energy: -2.255 local terms energy: -371.722242 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -69.642 flat angles C4'-P-C4' energy: -80.087 flat angles P-C4'-P energy: -53.765 tors. eta vs tors. theta energy: -102.404 Dist. restrs. and SS energy: 1.125 (S_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: 411 Temperature: 1.250000 Total energy: -1160.415695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.415695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.071623 (E_RNA) where: Base-Base interactions energy: -841.976 where: short stacking energy: -347.496 Base-Backbone interact. energy: -1.954 local terms energy: -317.141235 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -99.795 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1169.849571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.849571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.652008 (E_RNA) where: Base-Base interactions energy: -843.441 where: short stacking energy: -337.758 Base-Backbone interact. energy: -0.809 local terms energy: -326.401187 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -100.917 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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -904.397086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.397086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.300787 (E_RNA) where: Base-Base interactions energy: -634.311 where: short stacking energy: -246.590 Base-Backbone interact. energy: -1.940 local terms energy: -271.050578 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -71.197 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 2.904 (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: 412 Temperature: 0.900000 Total energy: -1423.354485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.354485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.525849 (E_RNA) where: Base-Base interactions energy: -1028.848 where: short stacking energy: -440.994 Base-Backbone interact. energy: -0.840 local terms energy: -394.837815 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -122.836 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1409.867151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.867151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.756235 (E_RNA) where: Base-Base interactions energy: -998.479 where: short stacking energy: -435.103 Base-Backbone interact. energy: -0.635 local terms energy: -411.642448 where: bonds (distance) C4'-P energy: -70.634 bonds (distance) P-C4' energy: -81.163 flat angles C4'-P-C4' energy: -83.607 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -129.374 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: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1391.373764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.373764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.807232 (E_RNA) where: Base-Base interactions energy: -967.864 where: short stacking energy: -427.335 Base-Backbone interact. energy: -1.951 local terms energy: -421.991863 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -90.802 flat angles P-C4'-P energy: -62.380 tors. eta vs tors. theta energy: -132.723 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1352.740260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.740260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.418700 (E_RNA) where: Base-Base interactions energy: -957.279 where: short stacking energy: -405.899 Base-Backbone interact. energy: 0.340 local terms energy: -397.479786 where: bonds (distance) C4'-P energy: -67.833 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -71.085 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -124.020 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1305.606389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.606389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.317661 (E_RNA) where: Base-Base interactions energy: -919.847 where: short stacking energy: -371.629 Base-Backbone interact. energy: -1.099 local terms energy: -385.371960 where: bonds (distance) C4'-P energy: -67.719 bonds (distance) P-C4' energy: -77.591 flat angles C4'-P-C4' energy: -78.724 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -106.396 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1261.315605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.315605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.282222 (E_RNA) where: Base-Base interactions energy: -890.072 where: short stacking energy: -382.161 Base-Backbone interact. energy: -0.893 local terms energy: -371.316932 where: bonds (distance) C4'-P energy: -69.156 bonds (distance) P-C4' energy: -68.183 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -114.425 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1257.087859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.087859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.344956 (E_RNA) where: Base-Base interactions energy: -907.548 where: short stacking energy: -360.617 Base-Backbone interact. energy: 4.405 local terms energy: -354.201939 where: bonds (distance) C4'-P energy: -59.668 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -82.183 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -108.410 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: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1165.726386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.726386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.165259 (E_RNA) where: Base-Base interactions energy: -839.644 where: short stacking energy: -354.413 Base-Backbone interact. energy: -1.450 local terms energy: -328.071401 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -74.554 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -98.940 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: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1133.883734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.883734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.992017 (E_RNA) where: Base-Base interactions energy: -798.647 where: short stacking energy: -337.429 Base-Backbone interact. energy: 1.389 local terms energy: -337.733819 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -80.051 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -83.260 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -936.493092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.493092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.441276 (E_RNA) where: Base-Base interactions energy: -661.935 where: short stacking energy: -260.101 Base-Backbone interact. energy: -1.250 local terms energy: -276.256841 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 2.948 (S_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: 413 Temperature: 0.900000 Total energy: -1445.525485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.525485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.968320 (E_RNA) where: Base-Base interactions energy: -1032.466 where: short stacking energy: -429.519 Base-Backbone interact. energy: -2.607 local terms energy: -410.896236 where: bonds (distance) C4'-P energy: -73.368 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -86.637 flat angles P-C4'-P energy: -58.602 tors. eta vs tors. theta energy: -122.470 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1414.168731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.168731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.238748 (E_RNA) where: Base-Base interactions energy: -988.135 where: short stacking energy: -418.039 Base-Backbone interact. energy: -0.573 local terms energy: -425.530638 where: bonds (distance) C4'-P energy: -72.118 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -92.646 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -124.779 Dist. restrs. and SS energy: 0.070 (S_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: 413 Temperature: 1.000000 Total energy: -1397.481635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.481635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.907869 (E_RNA) where: Base-Base interactions energy: -990.620 where: short stacking energy: -427.868 Base-Backbone interact. energy: -2.642 local terms energy: -404.645516 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -82.899 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -131.890 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1363.068422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.068422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.903861 (E_RNA) where: Base-Base interactions energy: -956.568 where: short stacking energy: -431.655 Base-Backbone interact. energy: -0.025 local terms energy: -407.311473 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -72.292 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -127.642 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1265.142666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.142666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.679245 (E_RNA) where: Base-Base interactions energy: -915.336 where: short stacking energy: -360.353 Base-Backbone interact. energy: -3.051 local terms energy: -348.291501 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -50.648 tors. eta vs tors. theta energy: -102.310 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1280.449894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.449894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.183237 (E_RNA) where: Base-Base interactions energy: -905.048 where: short stacking energy: -381.137 Base-Backbone interact. energy: 0.522 local terms energy: -376.657223 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -68.833 flat angles C4'-P-C4' energy: -81.461 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -109.857 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1228.176261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.176261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.059851 (E_RNA) where: Base-Base interactions energy: -863.204 where: short stacking energy: -361.853 Base-Backbone interact. energy: -1.989 local terms energy: -363.865978 where: bonds (distance) C4'-P energy: -73.233 bonds (distance) P-C4' energy: -67.129 flat angles C4'-P-C4' energy: -78.197 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -107.295 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1134.271444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.271444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.557144 (E_RNA) where: Base-Base interactions energy: -815.318 where: short stacking energy: -325.323 Base-Backbone interact. energy: 0.038 local terms energy: -321.277648 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -75.062 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -91.372 Dist. restrs. and SS energy: 2.286 (S_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: 413 Temperature: 1.300000 Total energy: -1126.589071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.589071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.951894 (E_RNA) where: Base-Base interactions energy: -788.498 where: short stacking energy: -329.969 Base-Backbone interact. energy: -1.468 local terms energy: -337.985458 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -76.736 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -92.248 Dist. restrs. and SS energy: 1.363 (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: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -963.292672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.292672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.222129 (E_RNA) where: Base-Base interactions energy: -690.349 where: short stacking energy: -267.259 Base-Backbone interact. energy: -2.239 local terms energy: -271.634500 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -69.161 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: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1419.881901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.881901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.542590 (E_RNA) where: Base-Base interactions energy: -987.560 where: short stacking energy: -429.590 Base-Backbone interact. energy: -3.803 local terms energy: -429.179162 where: bonds (distance) C4'-P energy: -78.261 bonds (distance) P-C4' energy: -71.708 flat angles C4'-P-C4' energy: -93.969 flat angles P-C4'-P energy: -65.762 tors. eta vs tors. theta energy: -119.480 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1438.784740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.784740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.227487 (E_RNA) where: Base-Base interactions energy: -1006.116 where: short stacking energy: -444.963 Base-Backbone interact. energy: -3.774 local terms energy: -429.337287 where: bonds (distance) C4'-P energy: -71.168 bonds (distance) P-C4' energy: -83.440 flat angles C4'-P-C4' energy: -93.716 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -130.670 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1376.738124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.738124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.450591 (E_RNA) where: Base-Base interactions energy: -959.521 where: short stacking energy: -415.381 Base-Backbone interact. energy: 0.850 local terms energy: -418.779935 where: bonds (distance) C4'-P energy: -82.847 bonds (distance) P-C4' energy: -66.955 flat angles C4'-P-C4' energy: -86.560 flat angles P-C4'-P energy: -55.190 tors. eta vs tors. theta energy: -127.228 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: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1373.471431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.471431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.168043 (E_RNA) where: Base-Base interactions energy: -965.600 where: short stacking energy: -413.805 Base-Backbone interact. energy: -2.995 local terms energy: -405.573252 where: bonds (distance) C4'-P energy: -76.260 bonds (distance) P-C4' energy: -67.417 flat angles C4'-P-C4' energy: -80.733 flat angles P-C4'-P energy: -53.945 tors. eta vs tors. theta energy: -127.219 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1306.093992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.093992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.785819 (E_RNA) where: Base-Base interactions energy: -940.747 where: short stacking energy: -380.961 Base-Backbone interact. energy: -3.642 local terms energy: -362.396792 where: bonds (distance) C4'-P energy: -61.749 bonds (distance) P-C4' energy: -73.764 flat angles C4'-P-C4' energy: -78.887 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -108.989 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1253.037265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.037265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.347638 (E_RNA) where: Base-Base interactions energy: -886.256 where: short stacking energy: -358.204 Base-Backbone interact. energy: 4.294 local terms energy: -371.385357 where: bonds (distance) C4'-P energy: -64.607 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -52.293 tors. eta vs tors. theta energy: -110.309 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1215.024188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.024188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.429660 (E_RNA) where: Base-Base interactions energy: -855.716 where: short stacking energy: -358.264 Base-Backbone interact. energy: -1.935 local terms energy: -359.778221 where: bonds (distance) C4'-P energy: -68.406 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -88.674 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -102.044 Dist. restrs. and SS energy: 2.405 (S_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: -1105.197818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.197818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.534023 (E_RNA) where: Base-Base interactions energy: -788.723 where: short stacking energy: -337.040 Base-Backbone interact. energy: 1.358 local terms energy: -322.169538 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -85.596 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1123.237635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.237635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.030554 (E_RNA) where: Base-Base interactions energy: -799.734 where: short stacking energy: -331.984 Base-Backbone interact. energy: -0.034 local terms energy: -324.262100 where: bonds (distance) C4'-P energy: -62.475 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -85.811 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: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1048.084411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.084411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.943983 (E_RNA) where: Base-Base interactions energy: -745.255 where: short stacking energy: -285.783 Base-Backbone interact. energy: 0.903 local terms energy: -304.592600 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -72.971 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -76.451 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1434.046432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.046432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.735334 (E_RNA) where: Base-Base interactions energy: -1008.272 where: short stacking energy: -437.216 Base-Backbone interact. energy: -3.624 local terms energy: -422.838642 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -72.934 flat angles C4'-P-C4' energy: -90.108 flat angles P-C4'-P energy: -68.209 tors. eta vs tors. theta energy: -123.373 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1446.776063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.776063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.619665 (E_RNA) where: Base-Base interactions energy: -1008.988 where: short stacking energy: -448.400 Base-Backbone interact. energy: -1.940 local terms energy: -436.692060 where: bonds (distance) C4'-P energy: -77.294 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -93.210 flat angles P-C4'-P energy: -63.739 tors. eta vs tors. theta energy: -134.325 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1373.010973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.010973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.619095 (E_RNA) where: Base-Base interactions energy: -952.546 where: short stacking energy: -409.656 Base-Backbone interact. energy: -2.125 local terms energy: -418.947844 where: bonds (distance) C4'-P energy: -66.888 bonds (distance) P-C4' energy: -79.504 flat angles C4'-P-C4' energy: -91.538 flat angles P-C4'-P energy: -59.649 tors. eta vs tors. theta energy: -121.369 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1362.445639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.445639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.862762 (E_RNA) where: Base-Base interactions energy: -957.117 where: short stacking energy: -412.328 Base-Backbone interact. energy: -0.559 local terms energy: -405.186032 where: bonds (distance) C4'-P energy: -76.395 bonds (distance) P-C4' energy: -70.115 flat angles C4'-P-C4' energy: -78.089 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -124.202 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1291.412872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.412872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.442528 (E_RNA) where: Base-Base interactions energy: -920.899 where: short stacking energy: -371.497 Base-Backbone interact. energy: -3.047 local terms energy: -368.496750 where: bonds (distance) C4'-P energy: -61.710 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -71.852 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -109.412 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1282.083387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.083387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.466912 (E_RNA) where: Base-Base interactions energy: -924.608 where: short stacking energy: -392.305 Base-Backbone interact. energy: -0.320 local terms energy: -357.538988 where: bonds (distance) C4'-P energy: -64.084 bonds (distance) P-C4' energy: -69.120 flat angles C4'-P-C4' energy: -84.955 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -105.825 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1246.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.375463 (E_RNA) where: Base-Base interactions energy: -881.707 where: short stacking energy: -377.782 Base-Backbone interact. energy: -0.936 local terms energy: -364.733082 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -61.067 flat angles C4'-P-C4' energy: -77.407 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -108.528 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1134.212861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.212861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.027296 (E_RNA) where: Base-Base interactions energy: -793.408 where: short stacking energy: -319.068 Base-Backbone interact. energy: -1.527 local terms energy: -340.091707 where: bonds (distance) C4'-P energy: -61.677 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -90.660 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1144.593162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.593162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.385410 (E_RNA) where: Base-Base interactions energy: -803.973 where: short stacking energy: -343.358 Base-Backbone interact. energy: -1.069 local terms energy: -341.342758 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -80.547 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -101.239 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1032.999400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.999400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.705467 (E_RNA) where: Base-Base interactions energy: -743.877 where: short stacking energy: -296.263 Base-Backbone interact. energy: 0.817 local terms energy: -290.645043 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -74.046 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: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1449.880362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.880362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.190377 (E_RNA) where: Base-Base interactions energy: -1023.152 where: short stacking energy: -457.896 Base-Backbone interact. energy: -2.155 local terms energy: -424.883096 where: bonds (distance) C4'-P energy: -75.688 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -93.518 flat angles P-C4'-P energy: -62.482 tors. eta vs tors. theta energy: -129.306 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1417.136446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.136446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.822087 (E_RNA) where: Base-Base interactions energy: -992.737 where: short stacking energy: -424.753 Base-Backbone interact. energy: -2.140 local terms energy: -422.945065 where: bonds (distance) C4'-P energy: -69.073 bonds (distance) P-C4' energy: -73.122 flat angles C4'-P-C4' energy: -83.219 flat angles P-C4'-P energy: -65.682 tors. eta vs tors. theta energy: -131.850 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: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1401.400114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.400114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.643763 (E_RNA) where: Base-Base interactions energy: -982.475 where: short stacking energy: -434.992 Base-Backbone interact. energy: -2.038 local terms energy: -417.130434 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -85.598 flat angles P-C4'-P energy: -58.571 tors. eta vs tors. theta energy: -128.724 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1361.113637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.113637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.380064 (E_RNA) where: Base-Base interactions energy: -970.251 where: short stacking energy: -427.649 Base-Backbone interact. energy: 0.253 local terms energy: -391.382167 where: bonds (distance) C4'-P energy: -70.804 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -54.644 tors. eta vs tors. theta energy: -118.529 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1308.766416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.766416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.693631 (E_RNA) where: Base-Base interactions energy: -933.269 where: short stacking energy: -390.360 Base-Backbone interact. energy: -1.552 local terms energy: -374.872902 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -76.122 flat angles C4'-P-C4' energy: -83.035 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -106.186 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1251.974526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.974526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.936104 (E_RNA) where: Base-Base interactions energy: -899.102 where: short stacking energy: -362.642 Base-Backbone interact. energy: -0.017 local terms energy: -353.817353 where: bonds (distance) C4'-P energy: -73.295 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -76.862 flat angles P-C4'-P energy: -51.379 tors. eta vs tors. theta energy: -98.519 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: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1240.772929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.772929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.576606 (E_RNA) where: Base-Base interactions energy: -875.982 where: short stacking energy: -360.342 Base-Backbone interact. energy: -1.901 local terms energy: -363.693407 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -71.050 flat angles C4'-P-C4' energy: -76.936 flat angles P-C4'-P energy: -52.315 tors. eta vs tors. theta energy: -107.326 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1165.489251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.489251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.161606 (E_RNA) where: Base-Base interactions energy: -836.077 where: short stacking energy: -342.743 Base-Backbone interact. energy: -0.561 local terms energy: -329.524095 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -67.296 flat angles C4'-P-C4' energy: -72.296 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -91.096 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1086.915878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.915878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.635556 (E_RNA) where: Base-Base interactions energy: -782.888 where: short stacking energy: -309.373 Base-Backbone interact. energy: -0.171 local terms energy: -305.577172 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -53.628 tors. eta vs tors. theta energy: -76.919 Dist. restrs. and SS energy: 1.720 (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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1101.893887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.893887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.766178 (E_RNA) where: Base-Base interactions energy: -789.594 where: short stacking energy: -334.453 Base-Backbone interact. energy: -2.448 local terms energy: -316.723530 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -71.127 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -101.055 Dist. restrs. and SS energy: 6.872 (S_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: 417 Temperature: 0.900000 Total energy: -1454.755633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.755633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.914099 (E_RNA) where: Base-Base interactions energy: -1019.454 where: short stacking energy: -456.283 Base-Backbone interact. energy: -0.579 local terms energy: -434.881813 where: bonds (distance) C4'-P energy: -73.603 bonds (distance) P-C4' energy: -76.729 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -57.342 tors. eta vs tors. theta energy: -134.782 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1432.710948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.710948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.730592 (E_RNA) where: Base-Base interactions energy: -999.077 where: short stacking energy: -453.875 Base-Backbone interact. energy: -1.105 local terms energy: -433.547994 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -80.673 flat angles C4'-P-C4' energy: -89.858 flat angles P-C4'-P energy: -58.241 tors. eta vs tors. theta energy: -135.802 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1394.963151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.963151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.594382 (E_RNA) where: Base-Base interactions energy: -978.154 where: short stacking energy: -417.693 Base-Backbone interact. energy: -1.696 local terms energy: -415.744161 where: bonds (distance) C4'-P energy: -71.579 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -87.736 flat angles P-C4'-P energy: -60.010 tors. eta vs tors. theta energy: -122.467 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1331.811147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.811147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.273964 (E_RNA) where: Base-Base interactions energy: -929.366 where: short stacking energy: -379.203 Base-Backbone interact. energy: -2.865 local terms energy: -400.043268 where: bonds (distance) C4'-P energy: -66.618 bonds (distance) P-C4' energy: -75.215 flat angles C4'-P-C4' energy: -85.264 flat angles P-C4'-P energy: -58.884 tors. eta vs tors. theta energy: -114.063 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: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1314.830460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.830460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.671068 (E_RNA) where: Base-Base interactions energy: -929.439 where: short stacking energy: -380.775 Base-Backbone interact. energy: -0.613 local terms energy: -385.619284 where: bonds (distance) C4'-P energy: -73.455 bonds (distance) P-C4' energy: -74.342 flat angles C4'-P-C4' energy: -80.951 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -106.774 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: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1250.059417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.059417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.517465 (E_RNA) where: Base-Base interactions energy: -884.468 where: short stacking energy: -358.574 Base-Backbone interact. energy: -1.707 local terms energy: -364.342402 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -57.987 tors. eta vs tors. theta energy: -94.155 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1246.880108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.880108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.100410 (E_RNA) where: Base-Base interactions energy: -891.045 where: short stacking energy: -370.452 Base-Backbone interact. energy: -1.764 local terms energy: -355.291103 where: bonds (distance) C4'-P energy: -73.623 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -101.626 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1163.685349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.685349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.460813 (E_RNA) where: Base-Base interactions energy: -808.051 where: short stacking energy: -331.491 Base-Backbone interact. energy: -3.414 local terms energy: -354.995785 where: bonds (distance) C4'-P energy: -70.006 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -82.800 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -90.213 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1091.944402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.944402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.764384 (E_RNA) where: Base-Base interactions energy: -760.637 where: short stacking energy: -299.038 Base-Backbone interact. energy: 0.220 local terms energy: -332.347214 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -85.375 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1046.319473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.319473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.772336 (E_RNA) where: Base-Base interactions energy: -758.012 where: short stacking energy: -307.619 Base-Backbone interact. energy: -0.899 local terms energy: -296.861519 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -66.380 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -89.579 Dist. restrs. and SS energy: 9.453 (S_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: 418 Temperature: 0.900000 Total energy: -1444.399887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.399887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.770786 (E_RNA) where: Base-Base interactions energy: -996.403 where: short stacking energy: -448.741 Base-Backbone interact. energy: -1.786 local terms energy: -446.581059 where: bonds (distance) C4'-P energy: -79.625 bonds (distance) P-C4' energy: -71.963 flat angles C4'-P-C4' energy: -94.677 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -135.125 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1427.927872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.927872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.814401 (E_RNA) where: Base-Base interactions energy: -993.664 where: short stacking energy: -454.634 Base-Backbone interact. energy: -1.738 local terms energy: -433.411762 where: bonds (distance) C4'-P energy: -71.062 bonds (distance) P-C4' energy: -78.989 flat angles C4'-P-C4' energy: -88.020 flat angles P-C4'-P energy: -62.072 tors. eta vs tors. theta energy: -133.268 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1376.135755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.135755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.558194 (E_RNA) where: Base-Base interactions energy: -975.067 where: short stacking energy: -402.432 Base-Backbone interact. energy: -0.088 local terms energy: -401.402518 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -74.948 flat angles C4'-P-C4' energy: -82.953 flat angles P-C4'-P energy: -57.709 tors. eta vs tors. theta energy: -119.957 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: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1347.994146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.994146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.399758 (E_RNA) where: Base-Base interactions energy: -946.824 where: short stacking energy: -414.890 Base-Backbone interact. energy: -1.274 local terms energy: -401.300989 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -86.394 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -119.637 Dist. restrs. and SS energy: 1.406 (S_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: 418 Temperature: 1.100000 Total energy: -1287.167446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.167446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.788712 (E_RNA) where: Base-Base interactions energy: -929.095 where: short stacking energy: -401.226 Base-Backbone interact. energy: 5.343 local terms energy: -364.036980 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -70.140 flat angles C4'-P-C4' energy: -87.652 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -99.855 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1228.902895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.902895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.960366 (E_RNA) where: Base-Base interactions energy: -881.997 where: short stacking energy: -350.587 Base-Backbone interact. energy: -1.080 local terms energy: -346.882807 where: bonds (distance) C4'-P energy: -68.571 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -48.994 tors. eta vs tors. theta energy: -102.255 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1241.537181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.537181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.234777 (E_RNA) where: Base-Base interactions energy: -877.897 where: short stacking energy: -368.683 Base-Backbone interact. energy: -2.108 local terms energy: -362.229833 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -76.105 flat angles P-C4'-P energy: -52.424 tors. eta vs tors. theta energy: -106.621 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: 418 Temperature: 1.250000 Total energy: -1188.253445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.253445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.781569 (E_RNA) where: Base-Base interactions energy: -845.882 where: short stacking energy: -345.295 Base-Backbone interact. energy: -1.112 local terms energy: -342.787469 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -72.184 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -91.489 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1036.105629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.105629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.789453 (E_RNA) where: Base-Base interactions energy: -722.606 where: short stacking energy: -302.712 Base-Backbone interact. energy: -0.865 local terms energy: -313.318574 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -82.866 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1060.822676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.822676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.765254 (E_RNA) where: Base-Base interactions energy: -765.653 where: short stacking energy: -292.040 Base-Backbone interact. energy: -1.093 local terms energy: -296.019478 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -69.331 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -84.746 Dist. restrs. and SS energy: 1.943 (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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1446.964973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.964973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.504500 (E_RNA) where: Base-Base interactions energy: -1025.481 where: short stacking energy: -448.477 Base-Backbone interact. energy: -0.818 local terms energy: -421.205666 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -77.169 flat angles C4'-P-C4' energy: -85.710 flat angles P-C4'-P energy: -62.406 tors. eta vs tors. theta energy: -131.320 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1427.078427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.078427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.590168 (E_RNA) where: Base-Base interactions energy: -999.464 where: short stacking energy: -439.622 Base-Backbone interact. energy: -1.578 local terms energy: -426.548139 where: bonds (distance) C4'-P energy: -69.464 bonds (distance) P-C4' energy: -72.937 flat angles C4'-P-C4' energy: -92.217 flat angles P-C4'-P energy: -59.812 tors. eta vs tors. theta energy: -132.118 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1360.218520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.218520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.720515 (E_RNA) where: Base-Base interactions energy: -957.898 where: short stacking energy: -410.117 Base-Backbone interact. energy: -0.995 local terms energy: -401.827234 where: bonds (distance) C4'-P energy: -66.226 bonds (distance) P-C4' energy: -67.516 flat angles C4'-P-C4' energy: -85.253 flat angles P-C4'-P energy: -61.564 tors. eta vs tors. theta energy: -121.268 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1370.573475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.573475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.148652 (E_RNA) where: Base-Base interactions energy: -962.934 where: short stacking energy: -408.599 Base-Backbone interact. energy: -3.056 local terms energy: -405.158121 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -71.993 flat angles C4'-P-C4' energy: -84.905 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -123.556 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1303.678683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.678683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.053915 (E_RNA) where: Base-Base interactions energy: -949.547 where: short stacking energy: -398.997 Base-Backbone interact. energy: -0.788 local terms energy: -353.718496 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -108.152 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1273.754844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.754844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.507182 (E_RNA) where: Base-Base interactions energy: -890.152 where: short stacking energy: -369.787 Base-Backbone interact. energy: -0.727 local terms energy: -383.628367 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -76.414 flat angles C4'-P-C4' energy: -80.572 flat angles P-C4'-P energy: -58.181 tors. eta vs tors. theta energy: -108.030 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1222.065400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.065400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.642576 (E_RNA) where: Base-Base interactions energy: -886.466 where: short stacking energy: -360.582 Base-Backbone interact. energy: -2.500 local terms energy: -333.677292 where: bonds (distance) C4'-P energy: -69.481 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -109.983 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1164.264368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.264368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.165623 (E_RNA) where: Base-Base interactions energy: -829.480 where: short stacking energy: -341.710 Base-Backbone interact. energy: -1.272 local terms energy: -335.413003 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -48.126 tors. eta vs tors. theta energy: -91.530 Dist. restrs. and SS energy: 1.901 (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: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1031.964982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.964982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.317379 (E_RNA) where: Base-Base interactions energy: -716.688 where: short stacking energy: -302.109 Base-Backbone interact. energy: -2.185 local terms energy: -314.445231 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -70.361 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -75.951 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1091.204578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.204578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.045170 (E_RNA) where: Base-Base interactions energy: -789.047 where: short stacking energy: -307.389 Base-Backbone interact. energy: -0.965 local terms energy: -305.033208 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -81.409 Dist. restrs. and SS energy: 3.841 (S_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: 420 Temperature: 0.900000 Total energy: -1443.311413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.311413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.195849 (E_RNA) where: Base-Base interactions energy: -1009.445 where: short stacking energy: -445.713 Base-Backbone interact. energy: -2.811 local terms energy: -431.939606 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -76.045 flat angles C4'-P-C4' energy: -91.347 flat angles P-C4'-P energy: -64.238 tors. eta vs tors. theta energy: -124.492 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1409.573170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.573170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.417936 (E_RNA) where: Base-Base interactions energy: -989.150 where: short stacking energy: -432.722 Base-Backbone interact. energy: 0.419 local terms energy: -421.686759 where: bonds (distance) C4'-P energy: -60.666 bonds (distance) P-C4' energy: -82.148 flat angles C4'-P-C4' energy: -87.209 flat angles P-C4'-P energy: -64.558 tors. eta vs tors. theta energy: -127.105 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1343.861650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.861650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.171620 (E_RNA) where: Base-Base interactions energy: -922.644 where: short stacking energy: -393.781 Base-Backbone interact. energy: -0.526 local terms energy: -421.001364 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -85.204 flat angles C4'-P-C4' energy: -85.433 flat angles P-C4'-P energy: -62.876 tors. eta vs tors. theta energy: -115.066 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1362.630671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.630671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.083940 (E_RNA) where: Base-Base interactions energy: -959.772 where: short stacking energy: -408.405 Base-Backbone interact. energy: -1.132 local terms energy: -402.180229 where: bonds (distance) C4'-P energy: -78.041 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -82.876 flat angles P-C4'-P energy: -54.272 tors. eta vs tors. theta energy: -122.277 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: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1315.808287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.808287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.441885 (E_RNA) where: Base-Base interactions energy: -922.364 where: short stacking energy: -395.394 Base-Backbone interact. energy: 1.843 local terms energy: -395.920951 where: bonds (distance) C4'-P energy: -67.314 bonds (distance) P-C4' energy: -76.024 flat angles C4'-P-C4' energy: -83.347 flat angles P-C4'-P energy: -53.373 tors. eta vs tors. theta energy: -115.863 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1273.613894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.613894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.239001 (E_RNA) where: Base-Base interactions energy: -889.358 where: short stacking energy: -369.205 Base-Backbone interact. energy: -0.086 local terms energy: -384.794778 where: bonds (distance) C4'-P energy: -76.271 bonds (distance) P-C4' energy: -80.094 flat angles C4'-P-C4' energy: -73.430 flat angles P-C4'-P energy: -52.430 tors. eta vs tors. theta energy: -102.571 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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1202.085962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.085962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.231406 (E_RNA) where: Base-Base interactions energy: -855.391 where: short stacking energy: -353.004 Base-Backbone interact. energy: -1.183 local terms energy: -346.657598 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -78.458 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -102.087 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1166.428562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.428562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.444580 (E_RNA) where: Base-Base interactions energy: -839.444 where: short stacking energy: -358.722 Base-Backbone interact. energy: -0.022 local terms energy: -327.978472 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -72.420 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -99.294 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: 420 Temperature: 1.300000 Total energy: -1063.100654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.100654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.219748 (E_RNA) where: Base-Base interactions energy: -728.945 where: short stacking energy: -301.160 Base-Backbone interact. energy: -1.139 local terms energy: -334.135477 where: bonds (distance) C4'-P energy: -63.480 bonds (distance) P-C4' energy: -72.586 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -82.460 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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1079.192355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.192355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.643874 (E_RNA) where: Base-Base interactions energy: -787.752 where: short stacking energy: -322.346 Base-Backbone interact. energy: -0.982 local terms energy: -293.909762 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -93.717 Dist. restrs. and SS energy: 3.452 (S_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: 421 Temperature: 0.900000 Total energy: -1451.004987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.004987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.315700 (E_RNA) where: Base-Base interactions energy: -1020.064 where: short stacking energy: -457.638 Base-Backbone interact. energy: -1.786 local terms energy: -429.465019 where: bonds (distance) C4'-P energy: -73.909 bonds (distance) P-C4' energy: -72.347 flat angles C4'-P-C4' energy: -88.754 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -132.190 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: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1420.790284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.790284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.225756 (E_RNA) where: Base-Base interactions energy: -1001.735 where: short stacking energy: -435.074 Base-Backbone interact. energy: 0.659 local terms energy: -420.149608 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -93.217 flat angles P-C4'-P energy: -64.587 tors. eta vs tors. theta energy: -126.371 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1348.693773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.693773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.307754 (E_RNA) where: Base-Base interactions energy: -944.728 where: short stacking energy: -400.867 Base-Backbone interact. energy: -0.334 local terms energy: -404.245470 where: bonds (distance) C4'-P energy: -75.195 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -87.432 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -114.016 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1334.834017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.834017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.789231 (E_RNA) where: Base-Base interactions energy: -949.172 where: short stacking energy: -399.756 Base-Backbone interact. energy: 0.908 local terms energy: -387.525802 where: bonds (distance) C4'-P energy: -70.037 bonds (distance) P-C4' energy: -63.191 flat angles C4'-P-C4' energy: -81.778 flat angles P-C4'-P energy: -59.738 tors. eta vs tors. theta energy: -112.782 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1320.193490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.193490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.570845 (E_RNA) where: Base-Base interactions energy: -939.550 where: short stacking energy: -400.446 Base-Backbone interact. energy: -0.994 local terms energy: -380.027562 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -70.211 flat angles C4'-P-C4' energy: -85.099 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -109.412 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1259.384717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.384717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.740200 (E_RNA) where: Base-Base interactions energy: -896.209 where: short stacking energy: -380.446 Base-Backbone interact. energy: -2.127 local terms energy: -361.403730 where: bonds (distance) C4'-P energy: -75.686 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -55.131 tors. eta vs tors. theta energy: -102.420 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1226.467008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.467008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.842072 (E_RNA) where: Base-Base interactions energy: -882.335 where: short stacking energy: -356.029 Base-Backbone interact. energy: -0.860 local terms energy: -343.647264 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -69.888 flat angles C4'-P-C4' energy: -72.528 flat angles P-C4'-P energy: -57.848 tors. eta vs tors. theta energy: -85.814 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1125.215412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.215412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.446001 (E_RNA) where: Base-Base interactions energy: -795.650 where: short stacking energy: -345.135 Base-Backbone interact. energy: -1.850 local terms energy: -328.945574 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -68.740 flat angles P-C4'-P energy: -50.563 tors. eta vs tors. theta energy: -93.106 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1032.803258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.803258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.308073 (E_RNA) where: Base-Base interactions energy: -721.792 where: short stacking energy: -295.189 Base-Backbone interact. energy: -0.415 local terms energy: -311.101565 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -70.495 flat angles C4'-P-C4' energy: -68.849 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -72.220 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1034.316281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.316281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.831792 (E_RNA) where: Base-Base interactions energy: -739.813 where: short stacking energy: -298.719 Base-Backbone interact. energy: 0.837 local terms energy: -299.855803 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -70.439 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: 4.516 (S_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: 422 Temperature: 0.900000 Total energy: -1442.246226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.246226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.537626 (E_RNA) where: Base-Base interactions energy: -1005.724 where: short stacking energy: -457.476 Base-Backbone interact. energy: -0.859 local terms energy: -435.953980 where: bonds (distance) C4'-P energy: -84.735 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -94.178 flat angles P-C4'-P energy: -58.776 tors. eta vs tors. theta energy: -127.970 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1413.036044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.036044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.666494 (E_RNA) where: Base-Base interactions energy: -1001.219 where: short stacking energy: -440.278 Base-Backbone interact. energy: 0.559 local terms energy: -413.006181 where: bonds (distance) C4'-P energy: -70.651 bonds (distance) P-C4' energy: -74.171 flat angles C4'-P-C4' energy: -83.460 flat angles P-C4'-P energy: -61.945 tors. eta vs tors. theta energy: -122.779 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1419.672531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.672531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.257578 (E_RNA) where: Base-Base interactions energy: -985.911 where: short stacking energy: -440.489 Base-Backbone interact. energy: -0.403 local terms energy: -433.943651 where: bonds (distance) C4'-P energy: -79.239 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -95.889 flat angles P-C4'-P energy: -64.848 tors. eta vs tors. theta energy: -124.675 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1336.099257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.099257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.708847 (E_RNA) where: Base-Base interactions energy: -938.198 where: short stacking energy: -401.498 Base-Backbone interact. energy: -1.380 local terms energy: -397.130405 where: bonds (distance) C4'-P energy: -65.184 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -85.680 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -116.298 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1291.585985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.585985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.283115 (E_RNA) where: Base-Base interactions energy: -915.633 where: short stacking energy: -385.483 Base-Backbone interact. energy: 1.210 local terms energy: -377.860309 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -76.165 flat angles C4'-P-C4' energy: -76.804 flat angles P-C4'-P energy: -54.888 tors. eta vs tors. theta energy: -110.690 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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1284.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.805378 (E_RNA) where: Base-Base interactions energy: -917.299 where: short stacking energy: -404.223 Base-Backbone interact. energy: -0.631 local terms energy: -367.875869 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -62.149 flat angles C4'-P-C4' energy: -82.488 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -115.583 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1183.113408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.113408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.859503 (E_RNA) where: Base-Base interactions energy: -821.411 where: short stacking energy: -336.197 Base-Backbone interact. energy: -1.733 local terms energy: -360.715126 where: bonds (distance) C4'-P energy: -74.367 bonds (distance) P-C4' energy: -70.847 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -96.829 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1151.650512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.650512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.286019 (E_RNA) where: Base-Base interactions energy: -818.605 where: short stacking energy: -338.932 Base-Backbone interact. energy: 1.274 local terms energy: -335.955042 where: bonds (distance) C4'-P energy: -62.872 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -92.332 Dist. restrs. and SS energy: 1.636 (S_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: -1026.750442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.750442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.934970 (E_RNA) where: Base-Base interactions energy: -714.428 where: short stacking energy: -288.786 Base-Backbone interact. energy: 0.855 local terms energy: -315.362724 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -80.167 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -70.241 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: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1006.280307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.280307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.884115 (E_RNA) where: Base-Base interactions energy: -737.413 where: short stacking energy: -286.731 Base-Backbone interact. energy: -0.111 local terms energy: -270.359883 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: 1.604 (S_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: 423 Temperature: 0.900000 Total energy: -1458.128678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.128678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.369823 (E_RNA) where: Base-Base interactions energy: -1028.429 where: short stacking energy: -459.063 Base-Backbone interact. energy: 1.502 local terms energy: -431.442775 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -78.399 flat angles C4'-P-C4' energy: -88.353 flat angles P-C4'-P energy: -61.120 tors. eta vs tors. theta energy: -131.559 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1407.499101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.499101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.507181 (E_RNA) where: Base-Base interactions energy: -990.992 where: short stacking energy: -443.336 Base-Backbone interact. energy: -0.692 local terms energy: -416.823223 where: bonds (distance) C4'-P energy: -75.996 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -57.953 tors. eta vs tors. theta energy: -133.447 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: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1375.676675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.676675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.214210 (E_RNA) where: Base-Base interactions energy: -964.477 where: short stacking energy: -436.590 Base-Backbone interact. energy: 1.300 local terms energy: -413.037292 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -70.507 flat angles C4'-P-C4' energy: -92.382 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -130.223 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1297.994621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.994621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.744139 (E_RNA) where: Base-Base interactions energy: -909.132 where: short stacking energy: -382.601 Base-Backbone interact. energy: -1.975 local terms energy: -387.636555 where: bonds (distance) C4'-P energy: -72.437 bonds (distance) P-C4' energy: -74.425 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -51.179 tors. eta vs tors. theta energy: -107.107 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: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1320.875296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.875296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.467373 (E_RNA) where: Base-Base interactions energy: -939.200 where: short stacking energy: -393.641 Base-Backbone interact. energy: -1.495 local terms energy: -380.772631 where: bonds (distance) C4'-P energy: -75.095 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -80.998 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -117.003 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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1280.665393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.665393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.215091 (E_RNA) where: Base-Base interactions energy: -908.489 where: short stacking energy: -389.235 Base-Backbone interact. energy: 0.684 local terms energy: -374.410180 where: bonds (distance) C4'-P energy: -67.538 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -76.809 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -116.901 Dist. restrs. and SS energy: 1.550 (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: 423 Temperature: 1.200000 Total energy: -1199.755685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.755685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.287629 (E_RNA) where: Base-Base interactions energy: -836.390 where: short stacking energy: -347.655 Base-Backbone interact. energy: -2.453 local terms energy: -362.444901 where: bonds (distance) C4'-P energy: -67.674 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -75.742 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -99.188 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1148.833245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.833245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.653727 (E_RNA) where: Base-Base interactions energy: -828.277 where: short stacking energy: -327.346 Base-Backbone interact. energy: 1.786 local terms energy: -324.163475 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -76.234 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -84.348 Dist. restrs. and SS energy: 1.820 (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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1031.565530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.565530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.472064 (E_RNA) where: Base-Base interactions energy: -720.878 where: short stacking energy: -308.877 Base-Backbone interact. energy: -0.543 local terms energy: -316.051565 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -78.865 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -77.734 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1022.112246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.112246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.143468 (E_RNA) where: Base-Base interactions energy: -712.921 where: short stacking energy: -283.991 Base-Backbone interact. energy: -0.123 local terms energy: -310.099727 where: bonds (distance) C4'-P energy: -66.312 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -75.609 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -67.085 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1437.064371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.064371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.568452 (E_RNA) where: Base-Base interactions energy: -1000.705 where: short stacking energy: -435.388 Base-Backbone interact. energy: -1.959 local terms energy: -434.904763 where: bonds (distance) C4'-P energy: -77.189 bonds (distance) P-C4' energy: -81.025 flat angles C4'-P-C4' energy: -89.421 flat angles P-C4'-P energy: -58.534 tors. eta vs tors. theta energy: -128.735 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1427.376004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.376004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.849064 (E_RNA) where: Base-Base interactions energy: -997.863 where: short stacking energy: -430.155 Base-Backbone interact. energy: -1.777 local terms energy: -428.208855 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -78.504 flat angles C4'-P-C4' energy: -92.049 flat angles P-C4'-P energy: -54.474 tors. eta vs tors. theta energy: -131.868 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1407.577499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.577499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.791275 (E_RNA) where: Base-Base interactions energy: -986.646 where: short stacking energy: -426.442 Base-Backbone interact. energy: -2.199 local terms energy: -418.946195 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -87.701 flat angles P-C4'-P energy: -59.558 tors. eta vs tors. theta energy: -124.761 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: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1293.567131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.567131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.061495 (E_RNA) where: Base-Base interactions energy: -913.525 where: short stacking energy: -374.415 Base-Backbone interact. energy: -1.268 local terms energy: -379.268362 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -72.132 flat angles C4'-P-C4' energy: -87.702 flat angles P-C4'-P energy: -56.524 tors. eta vs tors. theta energy: -105.988 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: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1311.136100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.136100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.216035 (E_RNA) where: Base-Base interactions energy: -923.704 where: short stacking energy: -402.806 Base-Backbone interact. energy: -1.486 local terms energy: -387.026793 where: bonds (distance) C4'-P energy: -75.880 bonds (distance) P-C4' energy: -74.223 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -110.803 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1276.279767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.279767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.082284 (E_RNA) where: Base-Base interactions energy: -911.559 where: short stacking energy: -376.777 Base-Backbone interact. energy: -1.902 local terms energy: -363.621011 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -90.331 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -109.571 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: 424 Temperature: 1.200000 Total energy: -1225.220797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.220797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.129949 (E_RNA) where: Base-Base interactions energy: -869.999 where: short stacking energy: -372.949 Base-Backbone interact. energy: -1.491 local terms energy: -354.639437 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -108.180 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1171.308649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.308649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.229944 (E_RNA) where: Base-Base interactions energy: -842.674 where: short stacking energy: -351.307 Base-Backbone interact. energy: 4.251 local terms energy: -333.807128 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -96.557 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1049.211552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.211552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.724218 (E_RNA) where: Base-Base interactions energy: -746.984 where: short stacking energy: -307.605 Base-Backbone interact. energy: -3.751 local terms energy: -298.989294 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -68.461 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: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1008.400524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.400524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.478601 (E_RNA) where: Base-Base interactions energy: -726.260 where: short stacking energy: -296.644 Base-Backbone interact. energy: -0.933 local terms energy: -282.284991 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -68.474 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -76.463 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1433.408775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.408775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.592884 (E_RNA) where: Base-Base interactions energy: -1007.330 where: short stacking energy: -453.751 Base-Backbone interact. energy: -3.078 local terms energy: -423.184396 where: bonds (distance) C4'-P energy: -72.554 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -91.715 flat angles P-C4'-P energy: -59.721 tors. eta vs tors. theta energy: -127.908 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: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1434.548274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.548274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.420674 (E_RNA) where: Base-Base interactions energy: -1015.397 where: short stacking energy: -442.582 Base-Backbone interact. energy: -0.794 local terms energy: -419.229293 where: bonds (distance) C4'-P energy: -64.506 bonds (distance) P-C4' energy: -77.327 flat angles C4'-P-C4' energy: -91.683 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: -124.386 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1397.371111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.371111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.795779 (E_RNA) where: Base-Base interactions energy: -981.448 where: short stacking energy: -435.629 Base-Backbone interact. energy: -0.090 local terms energy: -416.258377 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -77.624 flat angles C4'-P-C4' energy: -83.010 flat angles P-C4'-P energy: -61.397 tors. eta vs tors. theta energy: -125.977 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1342.051178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.051178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.325506 (E_RNA) where: Base-Base interactions energy: -939.435 where: short stacking energy: -380.576 Base-Backbone interact. energy: 2.982 local terms energy: -406.872542 where: bonds (distance) C4'-P energy: -67.649 bonds (distance) P-C4' energy: -76.143 flat angles C4'-P-C4' energy: -87.716 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -114.977 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: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1283.679712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.679712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.256880 (E_RNA) where: Base-Base interactions energy: -910.873 where: short stacking energy: -376.378 Base-Backbone interact. energy: -1.306 local terms energy: -372.078689 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -67.218 flat angles C4'-P-C4' energy: -80.266 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -114.136 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1248.010672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.010672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.534421 (E_RNA) where: Base-Base interactions energy: -885.019 where: short stacking energy: -378.171 Base-Backbone interact. energy: -3.230 local terms energy: -360.285110 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -71.759 flat angles C4'-P-C4' energy: -77.003 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -108.370 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: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1224.729236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.729236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.447985 (E_RNA) where: Base-Base interactions energy: -885.545 where: short stacking energy: -381.149 Base-Backbone interact. energy: -0.397 local terms energy: -339.505378 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -78.610 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -101.835 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1131.837899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.837899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.276217 (E_RNA) where: Base-Base interactions energy: -811.503 where: short stacking energy: -348.580 Base-Backbone interact. energy: -0.770 local terms energy: -320.003649 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -70.510 flat angles C4'-P-C4' energy: -70.704 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -90.255 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1104.685396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.685396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.869206 (E_RNA) where: Base-Base interactions energy: -775.590 where: short stacking energy: -321.788 Base-Backbone interact. energy: 0.953 local terms energy: -331.232457 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -89.055 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: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1025.641190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.641190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.405054 (E_RNA) where: Base-Base interactions energy: -733.817 where: short stacking energy: -288.479 Base-Backbone interact. energy: -2.548 local terms energy: -291.039803 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 1.764 (S_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: 426 Temperature: 0.900000 Total energy: -1448.119317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.119317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.867492 (E_RNA) where: Base-Base interactions energy: -1025.700 where: short stacking energy: -439.681 Base-Backbone interact. energy: -1.578 local terms energy: -421.589745 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -80.566 flat angles C4'-P-C4' energy: -91.499 flat angles P-C4'-P energy: -65.602 tors. eta vs tors. theta energy: -123.638 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1427.184956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.184956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.598869 (E_RNA) where: Base-Base interactions energy: -1009.068 where: short stacking energy: -454.475 Base-Backbone interact. energy: -3.262 local terms energy: -415.268557 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -74.408 flat angles C4'-P-C4' energy: -87.555 flat angles P-C4'-P energy: -69.380 tors. eta vs tors. theta energy: -122.085 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1395.443379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.443379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.868575 (E_RNA) where: Base-Base interactions energy: -979.593 where: short stacking energy: -421.672 Base-Backbone interact. energy: -0.099 local terms energy: -416.176059 where: bonds (distance) C4'-P energy: -72.037 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -82.719 flat angles P-C4'-P energy: -59.299 tors. eta vs tors. theta energy: -128.840 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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1362.894945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.894945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.352410 (E_RNA) where: Base-Base interactions energy: -981.761 where: short stacking energy: -411.073 Base-Backbone interact. energy: 4.522 local terms energy: -386.113098 where: bonds (distance) C4'-P energy: -68.334 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -82.040 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -117.715 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1324.768101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.768101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.352708 (E_RNA) where: Base-Base interactions energy: -932.306 where: short stacking energy: -404.210 Base-Backbone interact. energy: -1.005 local terms energy: -392.042281 where: bonds (distance) C4'-P energy: -68.258 bonds (distance) P-C4' energy: -76.291 flat angles C4'-P-C4' energy: -78.163 flat angles P-C4'-P energy: -53.080 tors. eta vs tors. theta energy: -116.250 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1266.479422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.479422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.318789 (E_RNA) where: Base-Base interactions energy: -900.872 where: short stacking energy: -367.989 Base-Backbone interact. energy: -3.704 local terms energy: -363.742640 where: bonds (distance) C4'-P energy: -64.586 bonds (distance) P-C4' energy: -62.364 flat angles C4'-P-C4' energy: -77.408 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -110.645 Dist. restrs. and SS energy: 1.839 (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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1178.396617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.396617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.977054 (E_RNA) where: Base-Base interactions energy: -848.380 where: short stacking energy: -333.673 Base-Backbone interact. energy: -2.775 local terms energy: -327.821635 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -73.115 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -86.652 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1121.837469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.837469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.955603 (E_RNA) where: Base-Base interactions energy: -796.493 where: short stacking energy: -316.380 Base-Backbone interact. energy: -2.749 local terms energy: -323.713535 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -77.679 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -85.004 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: 426 Temperature: 1.300000 Total energy: -1038.088782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.088782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.755737 (E_RNA) where: Base-Base interactions energy: -720.416 where: short stacking energy: -282.040 Base-Backbone interact. energy: -1.505 local terms energy: -318.834697 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -70.436 flat angles P-C4'-P energy: -48.357 tors. eta vs tors. theta energy: -73.674 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1087.110076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.110076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.415081 (E_RNA) where: Base-Base interactions energy: -772.104 where: short stacking energy: -324.991 Base-Backbone interact. energy: 0.970 local terms energy: -317.280240 where: bonds (distance) C4'-P energy: -63.706 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -67.543 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -87.476 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1455.732304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.732304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.097091 (E_RNA) where: Base-Base interactions energy: -1023.003 where: short stacking energy: -441.364 Base-Backbone interact. energy: -1.458 local terms energy: -431.636359 where: bonds (distance) C4'-P energy: -70.528 bonds (distance) P-C4' energy: -81.571 flat angles C4'-P-C4' energy: -87.628 flat angles P-C4'-P energy: -61.743 tors. eta vs tors. theta energy: -130.166 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: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1410.419289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.419289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.111458 (E_RNA) where: Base-Base interactions energy: -994.393 where: short stacking energy: -431.677 Base-Backbone interact. energy: -2.652 local terms energy: -414.066387 where: bonds (distance) C4'-P energy: -65.196 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -85.344 flat angles P-C4'-P energy: -58.160 tors. eta vs tors. theta energy: -128.730 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1380.407160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.407160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.038524 (E_RNA) where: Base-Base interactions energy: -982.429 where: short stacking energy: -424.372 Base-Backbone interact. energy: -1.272 local terms energy: -397.337966 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -68.095 flat angles C4'-P-C4' energy: -83.083 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -122.181 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: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1336.868164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.868164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.512893 (E_RNA) where: Base-Base interactions energy: -946.065 where: short stacking energy: -405.678 Base-Backbone interact. energy: 0.023 local terms energy: -391.471511 where: bonds (distance) C4'-P energy: -78.151 bonds (distance) P-C4' energy: -65.164 flat angles C4'-P-C4' energy: -78.343 flat angles P-C4'-P energy: -51.065 tors. eta vs tors. theta energy: -118.748 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: 427 Temperature: 1.100000 Total energy: -1303.391777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.391777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.441819 (E_RNA) where: Base-Base interactions energy: -906.228 where: short stacking energy: -387.372 Base-Backbone interact. energy: 0.791 local terms energy: -399.004935 where: bonds (distance) C4'-P energy: -73.164 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -83.279 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -122.719 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1268.993884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.993884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.112472 (E_RNA) where: Base-Base interactions energy: -885.018 where: short stacking energy: -394.421 Base-Backbone interact. energy: -2.260 local terms energy: -382.834230 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -74.147 flat angles C4'-P-C4' energy: -80.287 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -112.010 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1185.989900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.989900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.905244 (E_RNA) where: Base-Base interactions energy: -842.684 where: short stacking energy: -339.004 Base-Backbone interact. energy: -0.698 local terms energy: -343.522852 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -68.201 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -91.146 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1133.087725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.087725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.861393 (E_RNA) where: Base-Base interactions energy: -824.850 where: short stacking energy: -334.435 Base-Backbone interact. energy: -1.503 local terms energy: -307.508121 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -89.890 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: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1027.499185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.499185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.215370 (E_RNA) where: Base-Base interactions energy: -714.179 where: short stacking energy: -307.735 Base-Backbone interact. energy: 0.590 local terms energy: -317.626287 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -88.791 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: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1051.826231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.826231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.274406 (E_RNA) where: Base-Base interactions energy: -740.082 where: short stacking energy: -294.647 Base-Backbone interact. energy: -0.941 local terms energy: -311.251234 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -72.388 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1442.503706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.503706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.819518 (E_RNA) where: Base-Base interactions energy: -1000.765 where: short stacking energy: -413.971 Base-Backbone interact. energy: -1.790 local terms energy: -440.263886 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -83.892 flat angles C4'-P-C4' energy: -89.032 flat angles P-C4'-P energy: -69.190 tors. eta vs tors. theta energy: -126.914 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: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1409.432540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.432540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.604711 (E_RNA) where: Base-Base interactions energy: -994.607 where: short stacking energy: -430.191 Base-Backbone interact. energy: -1.508 local terms energy: -413.488798 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -82.025 flat angles P-C4'-P energy: -56.480 tors. eta vs tors. theta energy: -133.876 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1384.815214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.815214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.495582 (E_RNA) where: Base-Base interactions energy: -991.000 where: short stacking energy: -427.367 Base-Backbone interact. energy: -1.679 local terms energy: -392.816196 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -81.964 flat angles P-C4'-P energy: -58.380 tors. eta vs tors. theta energy: -119.431 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1352.853885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.853885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.456302 (E_RNA) where: Base-Base interactions energy: -955.285 where: short stacking energy: -402.429 Base-Backbone interact. energy: -0.967 local terms energy: -397.204486 where: bonds (distance) C4'-P energy: -72.241 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -64.532 tors. eta vs tors. theta energy: -121.048 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1273.385173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.385173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.614619 (E_RNA) where: Base-Base interactions energy: -901.956 where: short stacking energy: -389.130 Base-Backbone interact. energy: 0.723 local terms energy: -373.380874 where: bonds (distance) C4'-P energy: -64.039 bonds (distance) P-C4' energy: -80.422 flat angles C4'-P-C4' energy: -71.197 flat angles P-C4'-P energy: -48.906 tors. eta vs tors. theta energy: -108.818 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1284.774163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.774163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.987011 (E_RNA) where: Base-Base interactions energy: -910.954 where: short stacking energy: -398.266 Base-Backbone interact. energy: -1.429 local terms energy: -373.603577 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -86.771 flat angles P-C4'-P energy: -59.322 tors. eta vs tors. theta energy: -120.848 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: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1212.081754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.081754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.250144 (E_RNA) where: Base-Base interactions energy: -880.522 where: short stacking energy: -353.688 Base-Backbone interact. energy: -0.311 local terms energy: -332.416694 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -102.205 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1159.644493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.644493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.374165 (E_RNA) where: Base-Base interactions energy: -834.306 where: short stacking energy: -341.666 Base-Backbone interact. energy: -3.564 local terms energy: -322.503869 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -93.886 Dist. restrs. and SS energy: 0.730 (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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1076.427911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.427911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.630492 (E_RNA) where: Base-Base interactions energy: -777.264 where: short stacking energy: -318.153 Base-Backbone interact. energy: 2.054 local terms energy: -303.420277 where: bonds (distance) C4'-P energy: -65.496 bonds (distance) P-C4' energy: -66.372 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -85.548 Dist. restrs. and SS energy: 2.203 (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: 428 Temperature: 1.350000 Total energy: -956.402774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.402774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.513380 (E_RNA) where: Base-Base interactions energy: -688.402 where: short stacking energy: -273.708 Base-Backbone interact. energy: 0.384 local terms energy: -269.494424 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -59.396 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1468.280182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.280182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.862634 (E_RNA) where: Base-Base interactions energy: -1029.467 where: short stacking energy: -459.088 Base-Backbone interact. energy: -1.337 local terms energy: -438.058609 where: bonds (distance) C4'-P energy: -78.823 bonds (distance) P-C4' energy: -79.268 flat angles C4'-P-C4' energy: -95.670 flat angles P-C4'-P energy: -55.292 tors. eta vs tors. theta energy: -129.005 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: 429 Temperature: 0.950000 Total energy: -1413.814870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.814870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.414061 (E_RNA) where: Base-Base interactions energy: -1006.582 where: short stacking energy: -433.295 Base-Backbone interact. energy: -2.208 local terms energy: -405.624479 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -67.880 flat angles C4'-P-C4' energy: -80.125 flat angles P-C4'-P energy: -58.573 tors. eta vs tors. theta energy: -128.512 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: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1400.892824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.892824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.495713 (E_RNA) where: Base-Base interactions energy: -988.574 where: short stacking energy: -448.301 Base-Backbone interact. energy: -0.080 local terms energy: -412.841947 where: bonds (distance) C4'-P energy: -74.734 bonds (distance) P-C4' energy: -67.885 flat angles C4'-P-C4' energy: -87.917 flat angles P-C4'-P energy: -53.702 tors. eta vs tors. theta energy: -128.604 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: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1342.516246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.516246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.007040 (E_RNA) where: Base-Base interactions energy: -952.992 where: short stacking energy: -402.604 Base-Backbone interact. energy: 0.342 local terms energy: -390.356634 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -74.994 flat angles C4'-P-C4' energy: -89.376 flat angles P-C4'-P energy: -60.661 tors. eta vs tors. theta energy: -114.590 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: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1258.704959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.704959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.542224 (E_RNA) where: Base-Base interactions energy: -878.766 where: short stacking energy: -359.555 Base-Backbone interact. energy: 1.107 local terms energy: -381.883687 where: bonds (distance) C4'-P energy: -74.470 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -82.728 flat angles P-C4'-P energy: -60.194 tors. eta vs tors. theta energy: -103.910 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1289.382400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.382400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.828547 (E_RNA) where: Base-Base interactions energy: -901.148 where: short stacking energy: -385.105 Base-Backbone interact. energy: -1.261 local terms energy: -388.420198 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -74.129 flat angles C4'-P-C4' energy: -77.774 flat angles P-C4'-P energy: -49.989 tors. eta vs tors. theta energy: -119.868 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1174.090132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.090132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.484602 (E_RNA) where: Base-Base interactions energy: -836.732 where: short stacking energy: -351.498 Base-Backbone interact. energy: -1.921 local terms energy: -335.831068 where: bonds (distance) C4'-P energy: -68.226 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -96.486 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1124.329261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.329261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.131921 (E_RNA) where: Base-Base interactions energy: -793.702 where: short stacking energy: -328.401 Base-Backbone interact. energy: -1.181 local terms energy: -330.248923 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -70.176 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -80.401 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1080.854430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.854430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.112738 (E_RNA) where: Base-Base interactions energy: -773.449 where: short stacking energy: -324.353 Base-Backbone interact. energy: 0.007 local terms energy: -311.670892 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -76.109 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -94.189 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: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -981.098243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.098243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.701956 (E_RNA) where: Base-Base interactions energy: -656.612 where: short stacking energy: -254.895 Base-Backbone interact. energy: -2.139 local terms energy: -325.950543 where: bonds (distance) C4'-P energy: -64.170 bonds (distance) P-C4' energy: -72.685 flat angles C4'-P-C4' energy: -68.970 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: 3.604 (S_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: 430 Temperature: 0.900000 Total energy: -1436.651401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.651401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.881543 (E_RNA) where: Base-Base interactions energy: -1003.368 where: short stacking energy: -436.496 Base-Backbone interact. energy: 0.304 local terms energy: -433.817385 where: bonds (distance) C4'-P energy: -76.159 bonds (distance) P-C4' energy: -76.332 flat angles C4'-P-C4' energy: -89.138 flat angles P-C4'-P energy: -60.798 tors. eta vs tors. theta energy: -131.391 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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1442.900067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.900067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.126255 (E_RNA) where: Base-Base interactions energy: -1011.351 where: short stacking energy: -442.968 Base-Backbone interact. energy: 1.426 local terms energy: -433.200969 where: bonds (distance) C4'-P energy: -70.983 bonds (distance) P-C4' energy: -83.543 flat angles C4'-P-C4' energy: -94.356 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -125.953 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1395.006747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.006747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.248067 (E_RNA) where: Base-Base interactions energy: -968.451 where: short stacking energy: -421.104 Base-Backbone interact. energy: -1.021 local terms energy: -425.776747 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -73.480 flat angles C4'-P-C4' energy: -91.800 flat angles P-C4'-P energy: -63.586 tors. eta vs tors. theta energy: -126.016 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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1303.868215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.868215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.647715 (E_RNA) where: Base-Base interactions energy: -911.007 where: short stacking energy: -395.198 Base-Backbone interact. energy: -0.463 local terms energy: -393.177171 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -88.596 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -117.063 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1315.597592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.597592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.052121 (E_RNA) where: Base-Base interactions energy: -928.744 where: short stacking energy: -389.959 Base-Backbone interact. energy: -2.101 local terms energy: -385.207035 where: bonds (distance) C4'-P energy: -65.527 bonds (distance) P-C4' energy: -64.166 flat angles C4'-P-C4' energy: -84.209 flat angles P-C4'-P energy: -53.825 tors. eta vs tors. theta energy: -117.481 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: 430 Temperature: 1.150000 Total energy: -1255.376633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.376633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.435600 (E_RNA) where: Base-Base interactions energy: -890.195 where: short stacking energy: -371.362 Base-Backbone interact. energy: -2.168 local terms energy: -364.072508 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -86.902 flat angles P-C4'-P energy: -46.889 tors. eta vs tors. theta energy: -105.962 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1175.344128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.344128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.687545 (E_RNA) where: Base-Base interactions energy: -847.825 where: short stacking energy: -344.840 Base-Backbone interact. energy: -1.360 local terms energy: -326.502720 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -93.316 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1164.672029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.672029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.126833 (E_RNA) where: Base-Base interactions energy: -814.018 where: short stacking energy: -347.548 Base-Backbone interact. energy: -1.765 local terms energy: -349.343557 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -102.020 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1025.352975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.352975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.385086 (E_RNA) where: Base-Base interactions energy: -727.060 where: short stacking energy: -289.000 Base-Backbone interact. energy: 2.623 local terms energy: -303.947358 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -81.643 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1042.933486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.933486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.265187 (E_RNA) where: Base-Base interactions energy: -731.032 where: short stacking energy: -308.370 Base-Backbone interact. energy: 0.401 local terms energy: -315.634007 where: bonds (distance) C4'-P energy: -59.458 bonds (distance) P-C4' energy: -68.745 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: 3.332 (S_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: 431 Temperature: 0.900000 Total energy: -1449.176529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.176529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.952623 (E_RNA) where: Base-Base interactions energy: -1008.330 where: short stacking energy: -442.656 Base-Backbone interact. energy: -1.448 local terms energy: -440.175042 where: bonds (distance) C4'-P energy: -75.511 bonds (distance) P-C4' energy: -81.948 flat angles C4'-P-C4' energy: -89.563 flat angles P-C4'-P energy: -62.870 tors. eta vs tors. theta energy: -130.283 Dist. restrs. and SS energy: 0.776 (S_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: -1420.170577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.170577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.817180 (E_RNA) where: Base-Base interactions energy: -999.105 where: short stacking energy: -437.166 Base-Backbone interact. energy: 0.112 local terms energy: -421.824182 where: bonds (distance) C4'-P energy: -72.647 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -86.657 flat angles P-C4'-P energy: -58.178 tors. eta vs tors. theta energy: -127.134 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: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1392.015056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.015056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.248251 (E_RNA) where: Base-Base interactions energy: -968.434 where: short stacking energy: -435.219 Base-Backbone interact. energy: 0.525 local terms energy: -424.339167 where: bonds (distance) C4'-P energy: -66.899 bonds (distance) P-C4' energy: -78.381 flat angles C4'-P-C4' energy: -93.820 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -131.513 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1338.726663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.726663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.372880 (E_RNA) where: Base-Base interactions energy: -959.969 where: short stacking energy: -396.909 Base-Backbone interact. energy: 3.013 local terms energy: -382.416981 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -65.448 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -57.319 tors. eta vs tors. theta energy: -110.012 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1299.738329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.738329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.580725 (E_RNA) where: Base-Base interactions energy: -920.158 where: short stacking energy: -397.638 Base-Backbone interact. energy: -1.788 local terms energy: -378.635142 where: bonds (distance) C4'-P energy: -74.687 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -81.529 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -110.547 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: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1247.610064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.610064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.166359 (E_RNA) where: Base-Base interactions energy: -890.574 where: short stacking energy: -379.708 Base-Backbone interact. energy: -3.128 local terms energy: -354.464089 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -73.809 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -111.478 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1171.803938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.803938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.576902 (E_RNA) where: Base-Base interactions energy: -835.472 where: short stacking energy: -336.149 Base-Backbone interact. energy: -0.593 local terms energy: -336.511249 where: bonds (distance) C4'-P energy: -68.074 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -88.116 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1195.609798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.609798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.291630 (E_RNA) where: Base-Base interactions energy: -826.992 where: short stacking energy: -347.129 Base-Backbone interact. energy: 1.720 local terms energy: -371.020116 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -80.358 flat angles C4'-P-C4' energy: -80.253 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -96.123 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -990.112284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.112284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.251597 (E_RNA) where: Base-Base interactions energy: -685.583 where: short stacking energy: -275.556 Base-Backbone interact. energy: -2.248 local terms energy: -304.420757 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -78.604 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -65.003 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1024.612454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.612454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.867438 (E_RNA) where: Base-Base interactions energy: -715.881 where: short stacking energy: -306.966 Base-Backbone interact. energy: -0.680 local terms energy: -311.306566 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -75.619 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -89.702 Dist. restrs. and SS energy: 3.255 (S_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: 432 Temperature: 0.900000 Total energy: -1451.345470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.345470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.602550 (E_RNA) where: Base-Base interactions energy: -1022.940 where: short stacking energy: -440.058 Base-Backbone interact. energy: -3.266 local terms energy: -425.396567 where: bonds (distance) C4'-P energy: -80.222 bonds (distance) P-C4' energy: -71.552 flat angles C4'-P-C4' energy: -93.980 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -123.564 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: 432 Temperature: 0.950000 Total energy: -1397.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.859823 (E_RNA) where: Base-Base interactions energy: -991.972 where: short stacking energy: -420.670 Base-Backbone interact. energy: -0.133 local terms energy: -405.755042 where: bonds (distance) C4'-P energy: -73.441 bonds (distance) P-C4' energy: -76.986 flat angles C4'-P-C4' energy: -83.973 flat angles P-C4'-P energy: -55.277 tors. eta vs tors. theta energy: -116.078 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1402.533238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.533238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.056648 (E_RNA) where: Base-Base interactions energy: -976.506 where: short stacking energy: -445.343 Base-Backbone interact. energy: -1.856 local terms energy: -424.694102 where: bonds (distance) C4'-P energy: -68.433 bonds (distance) P-C4' energy: -78.452 flat angles C4'-P-C4' energy: -92.306 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -131.055 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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1367.755826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.755826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.306972 (E_RNA) where: Base-Base interactions energy: -980.483 where: short stacking energy: -412.757 Base-Backbone interact. energy: 2.363 local terms energy: -390.186850 where: bonds (distance) C4'-P energy: -67.479 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -81.963 flat angles P-C4'-P energy: -64.759 tors. eta vs tors. theta energy: -109.559 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1299.606478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.606478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.112029 (E_RNA) where: Base-Base interactions energy: -927.907 where: short stacking energy: -392.228 Base-Backbone interact. energy: -0.662 local terms energy: -371.543201 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -75.388 flat angles C4'-P-C4' energy: -77.336 flat angles P-C4'-P energy: -48.787 tors. eta vs tors. theta energy: -119.244 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1250.651551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.651551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.782713 (E_RNA) where: Base-Base interactions energy: -865.881 where: short stacking energy: -360.740 Base-Backbone interact. energy: 1.537 local terms energy: -387.439149 where: bonds (distance) C4'-P energy: -68.553 bonds (distance) P-C4' energy: -74.272 flat angles C4'-P-C4' energy: -90.874 flat angles P-C4'-P energy: -60.862 tors. eta vs tors. theta energy: -92.878 Dist. restrs. and SS energy: 1.131 (S_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: -1237.068662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.068662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.534178 (E_RNA) where: Base-Base interactions energy: -875.551 where: short stacking energy: -366.632 Base-Backbone interact. energy: -1.315 local terms energy: -360.668708 where: bonds (distance) C4'-P energy: -64.849 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -85.786 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -107.883 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: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1145.942024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.942024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.522858 (E_RNA) where: Base-Base interactions energy: -802.654 where: short stacking energy: -360.517 Base-Backbone interact. energy: 0.363 local terms energy: -344.232649 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -64.644 flat angles C4'-P-C4' energy: -80.802 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -103.309 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1110.549438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.549438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.168361 (E_RNA) where: Base-Base interactions energy: -805.230 where: short stacking energy: -313.692 Base-Backbone interact. energy: 0.654 local terms energy: -312.592586 where: bonds (distance) C4'-P energy: -60.662 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -78.237 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -81.192 Dist. restrs. and SS energy: 6.619 (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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -985.565721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.565721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.632107 (E_RNA) where: Base-Base interactions energy: -683.355 where: short stacking energy: -279.100 Base-Backbone interact. energy: 1.158 local terms energy: -306.434785 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -72.762 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -65.347 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: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1446.335246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.335246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.836329 (E_RNA) where: Base-Base interactions energy: -1004.021 where: short stacking energy: -438.588 Base-Backbone interact. energy: -1.576 local terms energy: -441.239413 where: bonds (distance) C4'-P energy: -75.596 bonds (distance) P-C4' energy: -78.732 flat angles C4'-P-C4' energy: -95.989 flat angles P-C4'-P energy: -60.590 tors. eta vs tors. theta energy: -130.333 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1403.391506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.391506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.725770 (E_RNA) where: Base-Base interactions energy: -983.497 where: short stacking energy: -425.165 Base-Backbone interact. energy: -0.971 local terms energy: -419.258093 where: bonds (distance) C4'-P energy: -69.055 bonds (distance) P-C4' energy: -80.359 flat angles C4'-P-C4' energy: -89.121 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -123.339 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1389.543487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.543487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.822254 (E_RNA) where: Base-Base interactions energy: -975.792 where: short stacking energy: -418.956 Base-Backbone interact. energy: -0.442 local terms energy: -413.588054 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -71.677 flat angles C4'-P-C4' energy: -92.595 flat angles P-C4'-P energy: -62.692 tors. eta vs tors. theta energy: -119.902 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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1344.825012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.825012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.777129 (E_RNA) where: Base-Base interactions energy: -957.961 where: short stacking energy: -393.651 Base-Backbone interact. energy: 0.751 local terms energy: -388.566788 where: bonds (distance) C4'-P energy: -64.847 bonds (distance) P-C4' energy: -69.315 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -60.982 tors. eta vs tors. theta energy: -113.676 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1340.966961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.966961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.731133 (E_RNA) where: Base-Base interactions energy: -962.816 where: short stacking energy: -394.418 Base-Backbone interact. energy: -1.357 local terms energy: -377.557324 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -114.070 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1229.170760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.170760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.047459 (E_RNA) where: Base-Base interactions energy: -896.547 where: short stacking energy: -366.016 Base-Backbone interact. energy: -1.048 local terms energy: -332.453133 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -103.614 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: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1181.730774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.730774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.600909 (E_RNA) where: Base-Base interactions energy: -840.717 where: short stacking energy: -355.860 Base-Backbone interact. energy: -0.333 local terms energy: -341.551226 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -75.147 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -97.135 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1167.915412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.915412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.644707 (E_RNA) where: Base-Base interactions energy: -815.720 where: short stacking energy: -338.495 Base-Backbone interact. energy: -1.453 local terms energy: -351.471285 where: bonds (distance) C4'-P energy: -70.130 bonds (distance) P-C4' energy: -67.799 flat angles C4'-P-C4' energy: -69.151 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -95.709 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1068.641925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.641925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.127965 (E_RNA) where: Base-Base interactions energy: -755.663 where: short stacking energy: -338.027 Base-Backbone interact. energy: -0.594 local terms energy: -315.870798 where: bonds (distance) C4'-P energy: -70.738 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -81.176 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -980.662802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.662802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.021925 (E_RNA) where: Base-Base interactions energy: -668.744 where: short stacking energy: -259.414 Base-Backbone interact. energy: -1.900 local terms energy: -312.378052 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -66.176 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: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1445.082041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.082041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.408471 (E_RNA) where: Base-Base interactions energy: -1021.095 where: short stacking energy: -432.311 Base-Backbone interact. energy: -0.323 local terms energy: -423.990390 where: bonds (distance) C4'-P energy: -73.538 bonds (distance) P-C4' energy: -76.105 flat angles C4'-P-C4' energy: -85.711 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -130.234 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: 434 Temperature: 0.950000 Total energy: -1423.788000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.788000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.351968 (E_RNA) where: Base-Base interactions energy: -1004.167 where: short stacking energy: -449.389 Base-Backbone interact. energy: -1.464 local terms energy: -418.721874 where: bonds (distance) C4'-P energy: -66.176 bonds (distance) P-C4' energy: -77.439 flat angles C4'-P-C4' energy: -85.084 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -131.860 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1390.266919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.266919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.793981 (E_RNA) where: Base-Base interactions energy: -986.588 where: short stacking energy: -421.659 Base-Backbone interact. energy: -1.539 local terms energy: -402.666918 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -73.912 flat angles C4'-P-C4' energy: -86.065 flat angles P-C4'-P energy: -57.508 tors. eta vs tors. theta energy: -122.236 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1338.552909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.552909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.965577 (E_RNA) where: Base-Base interactions energy: -933.120 where: short stacking energy: -392.112 Base-Backbone interact. energy: -1.309 local terms energy: -404.536912 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -77.060 flat angles C4'-P-C4' energy: -82.619 flat angles P-C4'-P energy: -61.171 tors. eta vs tors. theta energy: -119.511 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1332.779581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.779581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.536584 (E_RNA) where: Base-Base interactions energy: -944.618 where: short stacking energy: -399.081 Base-Backbone interact. energy: -0.984 local terms energy: -387.934372 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -62.976 tors. eta vs tors. theta energy: -119.369 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1263.201653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.201653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.030906 (E_RNA) where: Base-Base interactions energy: -886.499 where: short stacking energy: -352.930 Base-Backbone interact. energy: -0.389 local terms energy: -378.143163 where: bonds (distance) C4'-P energy: -71.006 bonds (distance) P-C4' energy: -77.425 flat angles C4'-P-C4' energy: -81.206 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -98.191 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1273.592820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.592820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.289049 (E_RNA) where: Base-Base interactions energy: -910.595 where: short stacking energy: -384.342 Base-Backbone interact. energy: 5.993 local terms energy: -369.687453 where: bonds (distance) C4'-P energy: -62.713 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -83.993 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -116.612 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1204.116885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.116885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.690054 (E_RNA) where: Base-Base interactions energy: -840.580 where: short stacking energy: -357.836 Base-Backbone interact. energy: -1.784 local terms energy: -362.326341 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -77.730 flat angles P-C4'-P energy: -56.547 tors. eta vs tors. theta energy: -108.221 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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1096.808649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.808649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.770868 (E_RNA) where: Base-Base interactions energy: -784.064 where: short stacking energy: -335.305 Base-Backbone interact. energy: 1.086 local terms energy: -316.793582 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -66.877 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -92.087 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -930.243152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.243152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.133436 (E_RNA) where: Base-Base interactions energy: -643.963 where: short stacking energy: -265.561 Base-Backbone interact. energy: 2.722 local terms energy: -292.892009 where: bonds (distance) C4'-P energy: -65.502 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 3.890 (S_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: 435 Temperature: 0.900000 Total energy: -1461.392300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.392300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.260379 (E_RNA) where: Base-Base interactions energy: -1022.470 where: short stacking energy: -438.583 Base-Backbone interact. energy: -2.557 local terms energy: -437.233269 where: bonds (distance) C4'-P energy: -70.618 bonds (distance) P-C4' energy: -85.390 flat angles C4'-P-C4' energy: -90.754 flat angles P-C4'-P energy: -58.983 tors. eta vs tors. theta energy: -131.488 Dist. restrs. and SS energy: 0.868 (S_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: -1392.956791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.956791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.824248 (E_RNA) where: Base-Base interactions energy: -988.953 where: short stacking energy: -443.868 Base-Backbone interact. energy: -1.291 local terms energy: -403.580354 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -73.508 flat angles C4'-P-C4' energy: -89.590 flat angles P-C4'-P energy: -58.913 tors. eta vs tors. theta energy: -128.479 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: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1404.100629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.100629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.404966 (E_RNA) where: Base-Base interactions energy: -979.073 where: short stacking energy: -427.394 Base-Backbone interact. energy: -0.931 local terms energy: -424.400173 where: bonds (distance) C4'-P energy: -80.317 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -88.001 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: -125.790 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: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1355.497059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.497059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.957095 (E_RNA) where: Base-Base interactions energy: -983.061 where: short stacking energy: -407.546 Base-Backbone interact. energy: 0.307 local terms energy: -373.203622 where: bonds (distance) C4'-P energy: -66.583 bonds (distance) P-C4' energy: -61.790 flat angles C4'-P-C4' energy: -82.202 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -115.359 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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1295.606332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.606332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.134559 (E_RNA) where: Base-Base interactions energy: -911.479 where: short stacking energy: -372.568 Base-Backbone interact. energy: 0.622 local terms energy: -385.278006 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -75.715 flat angles C4'-P-C4' energy: -85.757 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -113.000 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1275.880996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.880996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.584448 (E_RNA) where: Base-Base interactions energy: -911.159 where: short stacking energy: -396.166 Base-Backbone interact. energy: -0.248 local terms energy: -366.177623 where: bonds (distance) C4'-P energy: -71.625 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -84.280 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -112.285 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1217.403423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.403423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.047771 (E_RNA) where: Base-Base interactions energy: -860.646 where: short stacking energy: -342.857 Base-Backbone interact. energy: -1.821 local terms energy: -355.581300 where: bonds (distance) C4'-P energy: -67.973 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -80.650 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -98.765 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1186.898589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.898589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.817495 (E_RNA) where: Base-Base interactions energy: -839.083 where: short stacking energy: -357.663 Base-Backbone interact. energy: 1.606 local terms energy: -353.340460 where: bonds (distance) C4'-P energy: -68.754 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -82.136 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -99.260 Dist. restrs. and SS energy: 3.919 (S_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: 435 Temperature: 1.300000 Total energy: -1077.679612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.679612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.985298 (E_RNA) where: Base-Base interactions energy: -761.990 where: short stacking energy: -302.543 Base-Backbone interact. energy: 2.852 local terms energy: -321.847437 where: bonds (distance) C4'-P energy: -61.404 bonds (distance) P-C4' energy: -68.519 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -974.068333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.068333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.984004 (E_RNA) where: Base-Base interactions energy: -685.661 where: short stacking energy: -265.929 Base-Backbone interact. energy: -1.263 local terms energy: -290.059427 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -68.738 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 2.916 (S_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: 436 Temperature: 0.900000 Total energy: -1435.538010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.538010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.229713 (E_RNA) where: Base-Base interactions energy: -1006.625 where: short stacking energy: -406.347 Base-Backbone interact. energy: -0.126 local terms energy: -429.477932 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -88.415 flat angles C4'-P-C4' energy: -86.983 flat angles P-C4'-P energy: -62.204 tors. eta vs tors. theta energy: -120.970 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: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1409.494047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.494047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.387567 (E_RNA) where: Base-Base interactions energy: -983.235 where: short stacking energy: -425.728 Base-Backbone interact. energy: -1.232 local terms energy: -425.920677 where: bonds (distance) C4'-P energy: -72.414 bonds (distance) P-C4' energy: -72.395 flat angles C4'-P-C4' energy: -85.228 flat angles P-C4'-P energy: -68.379 tors. eta vs tors. theta energy: -127.504 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: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1374.481431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.481431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.583604 (E_RNA) where: Base-Base interactions energy: -958.609 where: short stacking energy: -418.775 Base-Backbone interact. energy: 0.012 local terms energy: -416.986696 where: bonds (distance) C4'-P energy: -70.124 bonds (distance) P-C4' energy: -68.644 flat angles C4'-P-C4' energy: -87.109 flat angles P-C4'-P energy: -67.626 tors. eta vs tors. theta energy: -123.484 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: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1342.391204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.391204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.986312 (E_RNA) where: Base-Base interactions energy: -953.596 where: short stacking energy: -421.209 Base-Backbone interact. energy: -1.907 local terms energy: -387.483133 where: bonds (distance) C4'-P energy: -69.001 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -72.338 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -119.493 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: 436 Temperature: 1.100000 Total energy: -1252.233776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.233776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.833171 (E_RNA) where: Base-Base interactions energy: -892.504 where: short stacking energy: -374.605 Base-Backbone interact. energy: 0.165 local terms energy: -360.493636 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -82.651 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -104.034 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1276.828094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.828094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.405114 (E_RNA) where: Base-Base interactions energy: -889.482 where: short stacking energy: -370.779 Base-Backbone interact. energy: 4.100 local terms energy: -392.022401 where: bonds (distance) C4'-P energy: -76.135 bonds (distance) P-C4' energy: -69.898 flat angles C4'-P-C4' energy: -83.341 flat angles P-C4'-P energy: -60.330 tors. eta vs tors. theta energy: -102.318 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1199.792481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.792481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.345167 (E_RNA) where: Base-Base interactions energy: -859.765 where: short stacking energy: -361.362 Base-Backbone interact. energy: -0.334 local terms energy: -341.246446 where: bonds (distance) C4'-P energy: -60.161 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -101.033 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: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1147.293935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.293935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.126956 (E_RNA) where: Base-Base interactions energy: -805.014 where: short stacking energy: -343.952 Base-Backbone interact. energy: -1.493 local terms energy: -341.619599 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -100.991 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1109.758721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.758721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.476661 (E_RNA) where: Base-Base interactions energy: -792.774 where: short stacking energy: -335.884 Base-Backbone interact. energy: -0.596 local terms energy: -317.106457 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -77.944 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -89.793 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: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -942.445233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.445233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.478204 (E_RNA) where: Base-Base interactions energy: -650.585 where: short stacking energy: -269.899 Base-Backbone interact. energy: -2.264 local terms energy: -294.629939 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -69.079 Dist. restrs. and SS energy: 5.033 (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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1449.903481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.903481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.342721 (E_RNA) where: Base-Base interactions energy: -1029.924 where: short stacking energy: -421.332 Base-Backbone interact. energy: -0.810 local terms energy: -419.608784 where: bonds (distance) C4'-P energy: -71.432 bonds (distance) P-C4' energy: -73.286 flat angles C4'-P-C4' energy: -90.565 flat angles P-C4'-P energy: -57.975 tors. eta vs tors. theta energy: -126.350 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: 437 Temperature: 0.950000 Total energy: -1398.185694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.185694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.452704 (E_RNA) where: Base-Base interactions energy: -994.065 where: short stacking energy: -440.604 Base-Backbone interact. energy: -1.137 local terms energy: -403.251207 where: bonds (distance) C4'-P energy: -62.339 bonds (distance) P-C4' energy: -71.822 flat angles C4'-P-C4' energy: -81.602 flat angles P-C4'-P energy: -58.808 tors. eta vs tors. theta energy: -128.680 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1386.813165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.813165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.608437 (E_RNA) where: Base-Base interactions energy: -974.436 where: short stacking energy: -440.704 Base-Backbone interact. energy: 2.202 local terms energy: -415.374755 where: bonds (distance) C4'-P energy: -76.827 bonds (distance) P-C4' energy: -72.078 flat angles C4'-P-C4' energy: -78.043 flat angles P-C4'-P energy: -60.129 tors. eta vs tors. theta energy: -128.297 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1345.778012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.778012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.329907 (E_RNA) where: Base-Base interactions energy: -949.348 where: short stacking energy: -400.708 Base-Backbone interact. energy: 0.004 local terms energy: -396.986714 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -83.932 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -115.322 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: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1242.130280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.130280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.186563 (E_RNA) where: Base-Base interactions energy: -873.698 where: short stacking energy: -370.538 Base-Backbone interact. energy: -1.023 local terms energy: -368.464886 where: bonds (distance) C4'-P energy: -74.662 bonds (distance) P-C4' energy: -70.770 flat angles C4'-P-C4' energy: -76.074 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -102.872 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1272.981209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.981209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.077062 (E_RNA) where: Base-Base interactions energy: -902.339 where: short stacking energy: -370.679 Base-Backbone interact. energy: -2.082 local terms energy: -369.655796 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -67.862 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -48.828 tors. eta vs tors. theta energy: -111.856 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1201.968299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.968299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.619152 (E_RNA) where: Base-Base interactions energy: -874.103 where: short stacking energy: -342.759 Base-Backbone interact. energy: 3.121 local terms energy: -331.637712 where: bonds (distance) C4'-P energy: -65.642 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -79.762 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -93.239 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1139.086633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.086633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.724688 (E_RNA) where: Base-Base interactions energy: -816.444 where: short stacking energy: -345.376 Base-Backbone interact. energy: 3.833 local terms energy: -327.114400 where: bonds (distance) C4'-P energy: -70.281 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -92.667 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: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1099.665608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.665608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.285158 (E_RNA) where: Base-Base interactions energy: -779.476 where: short stacking energy: -328.546 Base-Backbone interact. energy: -2.876 local terms energy: -320.933002 where: bonds (distance) C4'-P energy: -70.700 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -81.995 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: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1016.486839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.486839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.338632 (E_RNA) where: Base-Base interactions energy: -711.959 where: short stacking energy: -284.453 Base-Backbone interact. energy: -2.944 local terms energy: -303.435856 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -77.475 Dist. restrs. and SS energy: 1.852 (S_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: 438 Temperature: 0.900000 Total energy: -1434.099175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.099175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.625441 (E_RNA) where: Base-Base interactions energy: -1010.576 where: short stacking energy: -433.812 Base-Backbone interact. energy: 0.030 local terms energy: -424.079295 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -89.327 flat angles P-C4'-P energy: -65.936 tors. eta vs tors. theta energy: -127.806 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1411.835386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.835386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.439158 (E_RNA) where: Base-Base interactions energy: -988.464 where: short stacking energy: -424.075 Base-Backbone interact. energy: -1.356 local terms energy: -422.618987 where: bonds (distance) C4'-P energy: -75.946 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -85.567 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -131.145 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: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1397.242152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.242152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.591215 (E_RNA) where: Base-Base interactions energy: -971.958 where: short stacking energy: -429.901 Base-Backbone interact. energy: -1.205 local terms energy: -424.428288 where: bonds (distance) C4'-P energy: -73.543 bonds (distance) P-C4' energy: -71.870 flat angles C4'-P-C4' energy: -89.214 flat angles P-C4'-P energy: -57.897 tors. eta vs tors. theta energy: -131.904 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: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1342.326806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.326806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.454657 (E_RNA) where: Base-Base interactions energy: -967.712 where: short stacking energy: -409.177 Base-Backbone interact. energy: 2.700 local terms energy: -378.441749 where: bonds (distance) C4'-P energy: -68.726 bonds (distance) P-C4' energy: -70.690 flat angles C4'-P-C4' energy: -82.668 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -107.691 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1272.734333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.734333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.399728 (E_RNA) where: Base-Base interactions energy: -893.434 where: short stacking energy: -380.617 Base-Backbone interact. energy: -2.561 local terms energy: -377.405024 where: bonds (distance) C4'-P energy: -77.214 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -105.903 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: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1294.119390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.119390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.530882 (E_RNA) where: Base-Base interactions energy: -905.533 where: short stacking energy: -367.443 Base-Backbone interact. energy: -1.816 local terms energy: -387.181478 where: bonds (distance) C4'-P energy: -75.312 bonds (distance) P-C4' energy: -69.227 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -55.465 tors. eta vs tors. theta energy: -112.132 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1186.546831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.546831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.331284 (E_RNA) where: Base-Base interactions energy: -850.592 where: short stacking energy: -353.862 Base-Backbone interact. energy: -0.859 local terms energy: -335.880566 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -96.169 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: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1186.578777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.578777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.735648 (E_RNA) where: Base-Base interactions energy: -875.369 where: short stacking energy: -361.772 Base-Backbone interact. energy: 3.949 local terms energy: -316.315813 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -101.301 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1082.911202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.911202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.793977 (E_RNA) where: Base-Base interactions energy: -762.835 where: short stacking energy: -328.276 Base-Backbone interact. energy: -0.725 local terms energy: -320.233551 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -75.132 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -79.668 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: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -998.717985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.717985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.010255 (E_RNA) where: Base-Base interactions energy: -713.717 where: short stacking energy: -283.313 Base-Backbone interact. energy: 1.728 local terms energy: -290.022100 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: 3.292 (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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1471.698611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.698611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.958964 (E_RNA) where: Base-Base interactions energy: -1026.747 where: short stacking energy: -451.395 Base-Backbone interact. energy: -1.570 local terms energy: -444.642044 where: bonds (distance) C4'-P energy: -75.210 bonds (distance) P-C4' energy: -81.430 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -66.987 tors. eta vs tors. theta energy: -131.661 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1403.724332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.724332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.362674 (E_RNA) where: Base-Base interactions energy: -997.036 where: short stacking energy: -418.588 Base-Backbone interact. energy: -0.444 local terms energy: -406.883301 where: bonds (distance) C4'-P energy: -73.246 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -87.443 flat angles P-C4'-P energy: -59.686 tors. eta vs tors. theta energy: -125.371 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: 439 Temperature: 1.000000 Total energy: -1388.870946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.870946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.197261 (E_RNA) where: Base-Base interactions energy: -974.412 where: short stacking energy: -431.855 Base-Backbone interact. energy: 0.597 local terms energy: -416.382631 where: bonds (distance) C4'-P energy: -70.963 bonds (distance) P-C4' energy: -70.540 flat angles C4'-P-C4' energy: -82.394 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: -131.157 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: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1341.746381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.746381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.580202 (E_RNA) where: Base-Base interactions energy: -967.507 where: short stacking energy: -405.405 Base-Backbone interact. energy: -1.098 local terms energy: -373.976023 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -80.648 flat angles P-C4'-P energy: -56.740 tors. eta vs tors. theta energy: -114.292 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: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1281.198519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.198519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.399980 (E_RNA) where: Base-Base interactions energy: -902.857 where: short stacking energy: -380.950 Base-Backbone interact. energy: -1.201 local terms energy: -378.342680 where: bonds (distance) C4'-P energy: -72.256 bonds (distance) P-C4' energy: -67.328 flat angles C4'-P-C4' energy: -82.835 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -104.553 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1281.489407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.489407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.702610 (E_RNA) where: Base-Base interactions energy: -902.178 where: short stacking energy: -375.648 Base-Backbone interact. energy: -2.244 local terms energy: -378.279801 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -77.744 flat angles C4'-P-C4' energy: -77.146 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -103.148 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1150.089545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.089545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.841463 (E_RNA) where: Base-Base interactions energy: -810.804 where: short stacking energy: -342.748 Base-Backbone interact. energy: -3.332 local terms energy: -336.706314 where: bonds (distance) C4'-P energy: -67.231 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -72.575 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -91.950 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1186.479023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.479023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.012700 (E_RNA) where: Base-Base interactions energy: -843.057 where: short stacking energy: -341.031 Base-Backbone interact. energy: 2.425 local terms energy: -346.380592 where: bonds (distance) C4'-P energy: -68.225 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -68.293 flat angles P-C4'-P energy: -52.029 tors. eta vs tors. theta energy: -100.217 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1088.496831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.496831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.938018 (E_RNA) where: Base-Base interactions energy: -767.553 where: short stacking energy: -309.955 Base-Backbone interact. energy: -0.058 local terms energy: -322.326968 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -70.899 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -85.114 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -994.473280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.473280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.685393 (E_RNA) where: Base-Base interactions energy: -698.820 where: short stacking energy: -263.314 Base-Backbone interact. energy: -4.332 local terms energy: -293.534119 where: bonds (distance) C4'-P energy: -70.608 bonds (distance) P-C4' energy: -67.702 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 2.212 (S_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: 440 Temperature: 0.900000 Total energy: -1449.826473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.826473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.983359 (E_RNA) where: Base-Base interactions energy: -1026.533 where: short stacking energy: -447.054 Base-Backbone interact. energy: -0.590 local terms energy: -422.860055 where: bonds (distance) C4'-P energy: -78.750 bonds (distance) P-C4' energy: -73.144 flat angles C4'-P-C4' energy: -90.299 flat angles P-C4'-P energy: -54.418 tors. eta vs tors. theta energy: -126.249 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1403.637392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.637392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.880433 (E_RNA) where: Base-Base interactions energy: -986.979 where: short stacking energy: -418.054 Base-Backbone interact. energy: -1.087 local terms energy: -415.813828 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -79.038 flat angles C4'-P-C4' energy: -90.112 flat angles P-C4'-P energy: -57.144 tors. eta vs tors. theta energy: -130.076 Dist. restrs. and SS energy: 0.243 (S_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: 440 Temperature: 1.000000 Total energy: -1393.877243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.877243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.956802 (E_RNA) where: Base-Base interactions energy: -980.677 where: short stacking energy: -429.616 Base-Backbone interact. energy: -2.261 local terms energy: -412.018780 where: bonds (distance) C4'-P energy: -72.446 bonds (distance) P-C4' energy: -68.929 flat angles C4'-P-C4' energy: -86.653 flat angles P-C4'-P energy: -56.461 tors. eta vs tors. theta energy: -127.530 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1344.150364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.150364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.782849 (E_RNA) where: Base-Base interactions energy: -959.287 where: short stacking energy: -401.722 Base-Backbone interact. energy: -4.516 local terms energy: -380.979739 where: bonds (distance) C4'-P energy: -70.750 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -87.997 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -111.254 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: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1284.278570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.278570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.278322 (E_RNA) where: Base-Base interactions energy: -904.684 where: short stacking energy: -381.993 Base-Backbone interact. energy: 2.316 local terms energy: -382.910780 where: bonds (distance) C4'-P energy: -77.958 bonds (distance) P-C4' energy: -65.302 flat angles C4'-P-C4' energy: -77.787 flat angles P-C4'-P energy: -53.976 tors. eta vs tors. theta energy: -107.888 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: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1228.900800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.900800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.731363 (E_RNA) where: Base-Base interactions energy: -865.240 where: short stacking energy: -353.484 Base-Backbone interact. energy: -1.962 local terms energy: -362.529097 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -67.323 flat angles C4'-P-C4' energy: -78.612 flat angles P-C4'-P energy: -48.375 tors. eta vs tors. theta energy: -105.139 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: 440 Temperature: 1.200000 Total energy: -1199.180794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.180794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.150940 (E_RNA) where: Base-Base interactions energy: -864.542 where: short stacking energy: -355.184 Base-Backbone interact. energy: 5.064 local terms energy: -340.673018 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -63.621 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -106.036 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: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1188.826633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.826633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.931668 (E_RNA) where: Base-Base interactions energy: -837.214 where: short stacking energy: -354.586 Base-Backbone interact. energy: -2.659 local terms energy: -350.058738 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -112.598 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1097.629142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.629142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.947414 (E_RNA) where: Base-Base interactions energy: -792.531 where: short stacking energy: -311.979 Base-Backbone interact. energy: -1.877 local terms energy: -303.538973 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -53.822 tors. eta vs tors. theta energy: -68.678 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -993.082345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.082345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.948905 (E_RNA) where: Base-Base interactions energy: -697.747 where: short stacking energy: -274.124 Base-Backbone interact. energy: 4.974 local terms energy: -301.176262 where: bonds (distance) C4'-P energy: -74.917 bonds (distance) P-C4' energy: -69.011 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -65.697 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1453.001458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.001458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.467712 (E_RNA) where: Base-Base interactions energy: -1015.941 where: short stacking energy: -434.580 Base-Backbone interact. energy: -0.708 local terms energy: -436.818108 where: bonds (distance) C4'-P energy: -66.938 bonds (distance) P-C4' energy: -80.262 flat angles C4'-P-C4' energy: -87.016 flat angles P-C4'-P energy: -67.745 tors. eta vs tors. theta energy: -134.856 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1413.318822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.318822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.033526 (E_RNA) where: Base-Base interactions energy: -995.914 where: short stacking energy: -442.680 Base-Backbone interact. energy: -1.002 local terms energy: -417.117502 where: bonds (distance) C4'-P energy: -66.443 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -88.605 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -128.778 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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1395.781066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.781066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.729148 (E_RNA) where: Base-Base interactions energy: -982.435 where: short stacking energy: -431.778 Base-Backbone interact. energy: 1.607 local terms energy: -415.900895 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -79.474 flat angles C4'-P-C4' energy: -89.152 flat angles P-C4'-P energy: -52.314 tors. eta vs tors. theta energy: -124.267 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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1328.167687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.167687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.458684 (E_RNA) where: Base-Base interactions energy: -958.778 where: short stacking energy: -398.753 Base-Backbone interact. energy: -0.243 local terms energy: -369.437416 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -73.189 flat angles C4'-P-C4' energy: -69.769 flat angles P-C4'-P energy: -52.968 tors. eta vs tors. theta energy: -110.432 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: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1278.687568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.687568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.820533 (E_RNA) where: Base-Base interactions energy: -910.308 where: short stacking energy: -368.492 Base-Backbone interact. energy: -2.001 local terms energy: -367.511741 where: bonds (distance) C4'-P energy: -65.818 bonds (distance) P-C4' energy: -74.934 flat angles C4'-P-C4' energy: -70.495 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -108.232 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1257.869810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.869810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.416498 (E_RNA) where: Base-Base interactions energy: -870.401 where: short stacking energy: -380.206 Base-Backbone interact. energy: -2.123 local terms energy: -386.892384 where: bonds (distance) C4'-P energy: -69.813 bonds (distance) P-C4' energy: -78.034 flat angles C4'-P-C4' energy: -81.299 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -108.182 Dist. restrs. and SS energy: 1.547 (S_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: 441 Temperature: 1.200000 Total energy: -1193.045750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.045750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.586293 (E_RNA) where: Base-Base interactions energy: -839.461 where: short stacking energy: -368.736 Base-Backbone interact. energy: -1.274 local terms energy: -352.850739 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -70.748 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -103.866 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: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1170.607268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.607268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.827892 (E_RNA) where: Base-Base interactions energy: -834.958 where: short stacking energy: -355.793 Base-Backbone interact. energy: -0.112 local terms energy: -336.757698 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -109.668 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1078.890808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.890808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.981452 (E_RNA) where: Base-Base interactions energy: -768.509 where: short stacking energy: -319.853 Base-Backbone interact. energy: -1.889 local terms energy: -309.583662 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -79.703 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -998.504512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.504512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.102894 (E_RNA) where: Base-Base interactions energy: -736.301 where: short stacking energy: -301.973 Base-Backbone interact. energy: -0.987 local terms energy: -270.815156 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -70.315 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -82.019 Dist. restrs. and SS energy: 9.598 (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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1453.891794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.891794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.643687 (E_RNA) where: Base-Base interactions energy: -1022.935 where: short stacking energy: -450.175 Base-Backbone interact. energy: -1.689 local terms energy: -430.019650 where: bonds (distance) C4'-P energy: -70.712 bonds (distance) P-C4' energy: -77.708 flat angles C4'-P-C4' energy: -84.804 flat angles P-C4'-P energy: -60.587 tors. eta vs tors. theta energy: -136.208 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: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1423.714673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.714673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.883713 (E_RNA) where: Base-Base interactions energy: -984.053 where: short stacking energy: -427.267 Base-Backbone interact. energy: -1.590 local terms energy: -438.240963 where: bonds (distance) C4'-P energy: -75.125 bonds (distance) P-C4' energy: -81.393 flat angles C4'-P-C4' energy: -91.780 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -131.777 Dist. restrs. and SS energy: 0.169 (S_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: 442 Temperature: 1.000000 Total energy: -1388.243725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.243725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.720898 (E_RNA) where: Base-Base interactions energy: -975.550 where: short stacking energy: -407.537 Base-Backbone interact. energy: -3.514 local terms energy: -409.656652 where: bonds (distance) C4'-P energy: -70.493 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -90.067 flat angles P-C4'-P energy: -53.488 tors. eta vs tors. theta energy: -119.856 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1346.537482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.537482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.811248 (E_RNA) where: Base-Base interactions energy: -967.449 where: short stacking energy: -403.205 Base-Backbone interact. energy: -1.108 local terms energy: -379.253743 where: bonds (distance) C4'-P energy: -64.161 bonds (distance) P-C4' energy: -76.064 flat angles C4'-P-C4' energy: -74.775 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -111.039 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: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1291.772361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.772361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.137774 (E_RNA) where: Base-Base interactions energy: -911.729 where: short stacking energy: -395.323 Base-Backbone interact. energy: -0.829 local terms energy: -380.579613 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -72.648 flat angles C4'-P-C4' energy: -78.565 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -114.327 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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1242.175467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.175467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.494478 (E_RNA) where: Base-Base interactions energy: -864.551 where: short stacking energy: -361.287 Base-Backbone interact. energy: -1.118 local terms energy: -377.825552 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -84.685 flat angles P-C4'-P energy: -58.759 tors. eta vs tors. theta energy: -99.427 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1179.874951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.874951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.911114 (E_RNA) where: Base-Base interactions energy: -836.428 where: short stacking energy: -321.896 Base-Backbone interact. energy: -1.960 local terms energy: -342.522981 where: bonds (distance) C4'-P energy: -70.191 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -98.364 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1192.446850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.446850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.373463 (E_RNA) where: Base-Base interactions energy: -850.158 where: short stacking energy: -364.603 Base-Backbone interact. energy: -0.545 local terms energy: -343.671427 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -67.047 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -47.723 tors. eta vs tors. theta energy: -99.033 Dist. restrs. and SS energy: 1.927 (S_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: 442 Temperature: 1.300000 Total energy: -1034.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.658003 (E_RNA) where: Base-Base interactions energy: -734.531 where: short stacking energy: -282.999 Base-Backbone interact. energy: -1.421 local terms energy: -299.705305 where: bonds (distance) C4'-P energy: -70.053 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -70.519 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: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -972.954298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.954298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.162033 (E_RNA) where: Base-Base interactions energy: -686.859 where: short stacking energy: -280.567 Base-Backbone interact. energy: -0.987 local terms energy: -290.315990 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -66.881 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 5.208 (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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1438.620400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.620400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.024037 (E_RNA) where: Base-Base interactions energy: -1002.607 where: short stacking energy: -442.873 Base-Backbone interact. energy: 0.840 local terms energy: -437.256306 where: bonds (distance) C4'-P energy: -86.615 bonds (distance) P-C4' energy: -75.562 flat angles C4'-P-C4' energy: -82.176 flat angles P-C4'-P energy: -58.622 tors. eta vs tors. theta energy: -134.281 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1417.610574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.610574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.393066 (E_RNA) where: Base-Base interactions energy: -1006.843 where: short stacking energy: -403.839 Base-Backbone interact. energy: -1.672 local terms energy: -409.877931 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -78.705 flat angles C4'-P-C4' energy: -83.047 flat angles P-C4'-P energy: -52.830 tors. eta vs tors. theta energy: -122.544 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: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1388.226201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.226201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.844711 (E_RNA) where: Base-Base interactions energy: -972.665 where: short stacking energy: -441.239 Base-Backbone interact. energy: -1.612 local terms energy: -414.567926 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -86.747 flat angles P-C4'-P energy: -58.126 tors. eta vs tors. theta energy: -131.938 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: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1357.150863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.150863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.500821 (E_RNA) where: Base-Base interactions energy: -963.975 where: short stacking energy: -397.528 Base-Backbone interact. energy: -1.546 local terms energy: -391.979273 where: bonds (distance) C4'-P energy: -71.345 bonds (distance) P-C4' energy: -69.161 flat angles C4'-P-C4' energy: -75.858 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -109.491 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1267.156501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.156501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.850801 (E_RNA) where: Base-Base interactions energy: -916.901 where: short stacking energy: -386.367 Base-Backbone interact. energy: -1.431 local terms energy: -349.518929 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -87.207 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -103.916 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: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1223.250440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.250440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.349386 (E_RNA) where: Base-Base interactions energy: -863.367 where: short stacking energy: -355.908 Base-Backbone interact. energy: -1.089 local terms energy: -361.893522 where: bonds (distance) C4'-P energy: -66.948 bonds (distance) P-C4' energy: -69.827 flat angles C4'-P-C4' energy: -67.085 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -106.798 Dist. restrs. and SS energy: 3.099 (S_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: 443 Temperature: 1.200000 Total energy: -1150.111219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.111219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.996229 (E_RNA) where: Base-Base interactions energy: -819.651 where: short stacking energy: -328.915 Base-Backbone interact. energy: 0.496 local terms energy: -331.840538 where: bonds (distance) C4'-P energy: -70.119 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -88.327 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1161.592425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.592425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.614740 (E_RNA) where: Base-Base interactions energy: -816.485 where: short stacking energy: -355.185 Base-Backbone interact. energy: -0.798 local terms energy: -345.331582 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -48.812 tors. eta vs tors. theta energy: -90.822 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: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1044.970064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.970064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.846126 (E_RNA) where: Base-Base interactions energy: -765.248 where: short stacking energy: -314.070 Base-Backbone interact. energy: -1.899 local terms energy: -280.698157 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -73.761 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. 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: -1008.168576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.168576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.028743 (E_RNA) where: Base-Base interactions energy: -708.592 where: short stacking energy: -289.824 Base-Backbone interact. energy: -1.903 local terms energy: -302.533840 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -65.580 flat angles C4'-P-C4' energy: -68.525 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: 4.860 (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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1420.860610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.860610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.851660 (E_RNA) where: Base-Base interactions energy: -1006.894 where: short stacking energy: -438.191 Base-Backbone interact. energy: 0.527 local terms energy: -415.484258 where: bonds (distance) C4'-P energy: -70.654 bonds (distance) P-C4' energy: -84.482 flat angles C4'-P-C4' energy: -80.548 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -127.522 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1426.003763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.003763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.229858 (E_RNA) where: Base-Base interactions energy: -991.431 where: short stacking energy: -407.904 Base-Backbone interact. energy: -1.929 local terms energy: -432.870307 where: bonds (distance) C4'-P energy: -76.902 bonds (distance) P-C4' energy: -82.710 flat angles C4'-P-C4' energy: -88.528 flat angles P-C4'-P energy: -62.593 tors. eta vs tors. theta energy: -122.138 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1362.179296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.179296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.508948 (E_RNA) where: Base-Base interactions energy: -970.725 where: short stacking energy: -413.470 Base-Backbone interact. energy: -1.161 local terms energy: -390.623495 where: bonds (distance) C4'-P energy: -75.257 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -83.957 flat angles P-C4'-P energy: -54.587 tors. eta vs tors. theta energy: -114.775 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1391.021766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.021766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.764572 (E_RNA) where: Base-Base interactions energy: -968.677 where: short stacking energy: -424.226 Base-Backbone interact. energy: 1.475 local terms energy: -424.562423 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -78.679 flat angles C4'-P-C4' energy: -87.237 flat angles P-C4'-P energy: -55.126 tors. eta vs tors. theta energy: -130.038 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: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1259.573076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.573076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.012375 (E_RNA) where: Base-Base interactions energy: -898.449 where: short stacking energy: -371.721 Base-Backbone interact. energy: -1.301 local terms energy: -360.262467 where: bonds (distance) C4'-P energy: -69.378 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -81.241 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -102.153 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: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1234.786981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.786981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.866490 (E_RNA) where: Base-Base interactions energy: -857.225 where: short stacking energy: -377.860 Base-Backbone interact. energy: -1.285 local terms energy: -378.356991 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -91.249 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -111.176 Dist. restrs. and SS energy: 2.080 (S_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: 444 Temperature: 1.200000 Total energy: -1227.123949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.123949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.580637 (E_RNA) where: Base-Base interactions energy: -864.646 where: short stacking energy: -339.557 Base-Backbone interact. energy: -1.942 local terms energy: -360.992777 where: bonds (distance) C4'-P energy: -68.408 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -99.441 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1139.327350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.327350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.062598 (E_RNA) where: Base-Base interactions energy: -802.787 where: short stacking energy: -326.200 Base-Backbone interact. energy: -0.526 local terms energy: -337.748762 where: bonds (distance) C4'-P energy: -71.128 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -100.012 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1080.809493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.809493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.297239 (E_RNA) where: Base-Base interactions energy: -763.692 where: short stacking energy: -308.542 Base-Backbone interact. energy: -0.334 local terms energy: -319.271092 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -87.909 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1014.237108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.237108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.280901 (E_RNA) where: Base-Base interactions energy: -704.434 where: short stacking energy: -287.454 Base-Backbone interact. energy: 2.100 local terms energy: -314.946869 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -65.194 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -82.321 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1437.510050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.510050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.390866 (E_RNA) where: Base-Base interactions energy: -999.714 where: short stacking energy: -449.655 Base-Backbone interact. energy: -0.988 local terms energy: -437.689071 where: bonds (distance) C4'-P energy: -84.196 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -90.512 flat angles P-C4'-P energy: -61.323 tors. eta vs tors. theta energy: -128.782 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: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1409.487623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.487623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.922261 (E_RNA) where: Base-Base interactions energy: -995.941 where: short stacking energy: -421.658 Base-Backbone interact. energy: 1.297 local terms energy: -415.278091 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -80.394 flat angles C4'-P-C4' energy: -85.873 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -126.274 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: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1391.749634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.749634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.805615 (E_RNA) where: Base-Base interactions energy: -993.971 where: short stacking energy: -416.245 Base-Backbone interact. energy: -2.300 local terms energy: -396.534336 where: bonds (distance) C4'-P energy: -72.960 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -82.542 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -120.420 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: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1352.589620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.589620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.009334 (E_RNA) where: Base-Base interactions energy: -968.222 where: short stacking energy: -424.032 Base-Backbone interact. energy: -1.325 local terms energy: -383.462733 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -77.487 flat angles C4'-P-C4' energy: -79.860 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -121.221 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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1312.338368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.338368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.437741 (E_RNA) where: Base-Base interactions energy: -928.702 where: short stacking energy: -404.381 Base-Backbone interact. energy: -1.018 local terms energy: -383.717157 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -65.402 flat angles C4'-P-C4' energy: -84.662 flat angles P-C4'-P energy: -51.677 tors. eta vs tors. theta energy: -121.196 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: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1267.370741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.370741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.093846 (E_RNA) where: Base-Base interactions energy: -897.871 where: short stacking energy: -388.722 Base-Backbone interact. energy: 0.097 local terms energy: -372.319411 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -83.782 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -121.087 Dist. restrs. and SS energy: 2.723 (S_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: 445 Temperature: 1.200000 Total energy: -1217.699379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.699379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.962182 (E_RNA) where: Base-Base interactions energy: -862.061 where: short stacking energy: -360.437 Base-Backbone interact. energy: 1.238 local terms energy: -358.139456 where: bonds (distance) C4'-P energy: -60.985 bonds (distance) P-C4' energy: -69.553 flat angles C4'-P-C4' energy: -79.145 flat angles P-C4'-P energy: -52.579 tors. eta vs tors. theta energy: -95.877 Dist. restrs. and SS energy: 1.263 (S_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: 445 Temperature: 1.250000 Total energy: -1140.878096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.878096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.580638 (E_RNA) where: Base-Base interactions energy: -817.429 where: short stacking energy: -350.159 Base-Backbone interact. energy: 0.108 local terms energy: -324.259575 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -56.370 tors. eta vs tors. theta energy: -93.557 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1097.865829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.865829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.487035 (E_RNA) where: Base-Base interactions energy: -766.538 where: short stacking energy: -322.469 Base-Backbone interact. energy: -1.070 local terms energy: -330.878818 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -64.106 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -94.796 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1001.459850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.459850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.466925 (E_RNA) where: Base-Base interactions energy: -736.655 where: short stacking energy: -297.876 Base-Backbone interact. energy: 1.684 local terms energy: -267.496092 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -65.911 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1439.344664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.344664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.099493 (E_RNA) where: Base-Base interactions energy: -1017.642 where: short stacking energy: -436.308 Base-Backbone interact. energy: -1.408 local terms energy: -421.049618 where: bonds (distance) C4'-P energy: -74.987 bonds (distance) P-C4' energy: -71.027 flat angles C4'-P-C4' energy: -87.708 flat angles P-C4'-P energy: -61.649 tors. eta vs tors. theta energy: -125.678 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: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1386.128148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.128148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.274358 (E_RNA) where: Base-Base interactions energy: -974.574 where: short stacking energy: -401.506 Base-Backbone interact. energy: -0.227 local terms energy: -411.473386 where: bonds (distance) C4'-P energy: -77.290 bonds (distance) P-C4' energy: -79.485 flat angles C4'-P-C4' energy: -91.136 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -120.897 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: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1390.606487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.606487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.214948 (E_RNA) where: Base-Base interactions energy: -978.920 where: short stacking energy: -418.369 Base-Backbone interact. energy: -0.182 local terms energy: -412.112730 where: bonds (distance) C4'-P energy: -66.517 bonds (distance) P-C4' energy: -79.360 flat angles C4'-P-C4' energy: -91.448 flat angles P-C4'-P energy: -53.986 tors. eta vs tors. theta energy: -120.802 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1352.594191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.594191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.296025 (E_RNA) where: Base-Base interactions energy: -957.983 where: short stacking energy: -419.383 Base-Backbone interact. energy: -1.313 local terms energy: -393.999586 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -84.810 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -117.830 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: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1327.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.871409 (E_RNA) where: Base-Base interactions energy: -942.029 where: short stacking energy: -407.366 Base-Backbone interact. energy: -1.706 local terms energy: -384.136712 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -68.566 flat angles C4'-P-C4' energy: -77.672 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -121.925 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: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1217.798073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.798073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.382901 (E_RNA) where: Base-Base interactions energy: -848.043 where: short stacking energy: -380.779 Base-Backbone interact. energy: -1.202 local terms energy: -371.137704 where: bonds (distance) C4'-P energy: -70.880 bonds (distance) P-C4' energy: -66.343 flat angles C4'-P-C4' energy: -83.195 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -100.949 Dist. restrs. and SS energy: 2.585 (S_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: 446 Temperature: 1.200000 Total energy: -1183.537693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.537693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.047283 (E_RNA) where: Base-Base interactions energy: -861.485 where: short stacking energy: -361.132 Base-Backbone interact. energy: 3.678 local terms energy: -326.240179 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -101.369 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1143.762787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.762787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.891763 (E_RNA) where: Base-Base interactions energy: -836.360 where: short stacking energy: -345.617 Base-Backbone interact. energy: -2.111 local terms energy: -306.420210 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -80.132 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1117.935368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.935368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.143619 (E_RNA) where: Base-Base interactions energy: -796.556 where: short stacking energy: -331.220 Base-Backbone interact. energy: -2.203 local terms energy: -320.384492 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -72.513 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -89.780 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -997.188072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.188072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.140419 (E_RNA) where: Base-Base interactions energy: -710.631 where: short stacking energy: -284.718 Base-Backbone interact. energy: -2.663 local terms energy: -284.846957 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -73.638 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1445.368951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.368951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.676336 (E_RNA) where: Base-Base interactions energy: -1006.767 where: short stacking energy: -420.695 Base-Backbone interact. energy: -1.866 local terms energy: -437.044136 where: bonds (distance) C4'-P energy: -80.009 bonds (distance) P-C4' energy: -76.648 flat angles C4'-P-C4' energy: -92.285 flat angles P-C4'-P energy: -57.663 tors. eta vs tors. theta energy: -130.439 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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1424.635235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.635235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.961110 (E_RNA) where: Base-Base interactions energy: -1000.290 where: short stacking energy: -413.149 Base-Backbone interact. energy: -1.995 local terms energy: -422.676120 where: bonds (distance) C4'-P energy: -82.360 bonds (distance) P-C4' energy: -80.413 flat angles C4'-P-C4' energy: -86.748 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -119.522 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1402.053697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.053697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.502496 (E_RNA) where: Base-Base interactions energy: -1010.058 where: short stacking energy: -430.564 Base-Backbone interact. energy: -1.837 local terms energy: -390.607175 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -60.904 flat angles C4'-P-C4' energy: -83.870 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -117.264 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: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1354.296205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.296205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.869860 (E_RNA) where: Base-Base interactions energy: -966.910 where: short stacking energy: -420.309 Base-Backbone interact. energy: -1.755 local terms energy: -386.204742 where: bonds (distance) C4'-P energy: -65.186 bonds (distance) P-C4' energy: -68.849 flat angles C4'-P-C4' energy: -75.613 flat angles P-C4'-P energy: -55.333 tors. eta vs tors. theta energy: -121.224 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: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1352.996378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.996378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.956435 (E_RNA) where: Base-Base interactions energy: -955.332 where: short stacking energy: -402.474 Base-Backbone interact. energy: 1.511 local terms energy: -400.135279 where: bonds (distance) C4'-P energy: -71.303 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -81.410 flat angles P-C4'-P energy: -55.986 tors. eta vs tors. theta energy: -120.174 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1191.411063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.411063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.426305 (E_RNA) where: Base-Base interactions energy: -835.664 where: short stacking energy: -328.603 Base-Backbone interact. energy: -1.458 local terms energy: -355.304133 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -76.525 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -94.874 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: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1200.479895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.479895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.565171 (E_RNA) where: Base-Base interactions energy: -849.730 where: short stacking energy: -367.272 Base-Backbone interact. energy: 0.879 local terms energy: -353.714139 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -72.483 flat angles C4'-P-C4' energy: -73.508 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -101.492 Dist. restrs. and SS energy: 2.085 (S_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: 447 Temperature: 1.250000 Total energy: -1170.635701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.635701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.335279 (E_RNA) where: Base-Base interactions energy: -833.623 where: short stacking energy: -341.728 Base-Backbone interact. energy: -3.002 local terms energy: -334.710350 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -102.801 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1113.555173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.555173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.654120 (E_RNA) where: Base-Base interactions energy: -789.447 where: short stacking energy: -317.675 Base-Backbone interact. energy: 0.240 local terms energy: -325.447003 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -74.128 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -93.739 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: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -961.361703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.361703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.814976 (E_RNA) where: Base-Base interactions energy: -691.851 where: short stacking energy: -274.972 Base-Backbone interact. energy: 2.297 local terms energy: -272.261391 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -70.762 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -73.869 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1455.982022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.982022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.674201 (E_RNA) where: Base-Base interactions energy: -1015.615 where: short stacking energy: -449.033 Base-Backbone interact. energy: -2.367 local terms energy: -438.693058 where: bonds (distance) C4'-P energy: -75.485 bonds (distance) P-C4' energy: -71.692 flat angles C4'-P-C4' energy: -94.664 flat angles P-C4'-P energy: -63.952 tors. eta vs tors. theta energy: -132.899 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1411.301566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.301566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.026607 (E_RNA) where: Base-Base interactions energy: -993.522 where: short stacking energy: -414.934 Base-Backbone interact. energy: -1.808 local terms energy: -416.696637 where: bonds (distance) C4'-P energy: -78.054 bonds (distance) P-C4' energy: -71.798 flat angles C4'-P-C4' energy: -80.016 flat angles P-C4'-P energy: -63.125 tors. eta vs tors. theta energy: -123.703 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1400.689286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.689286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.812152 (E_RNA) where: Base-Base interactions energy: -985.197 where: short stacking energy: -425.784 Base-Backbone interact. energy: -3.366 local terms energy: -412.249345 where: bonds (distance) C4'-P energy: -68.699 bonds (distance) P-C4' energy: -80.701 flat angles C4'-P-C4' energy: -86.198 flat angles P-C4'-P energy: -57.491 tors. eta vs tors. theta energy: -119.160 Dist. restrs. and SS energy: 0.123 (S_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: 448 Temperature: 1.050000 Total energy: -1346.519100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.519100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.648971 (E_RNA) where: Base-Base interactions energy: -943.964 where: short stacking energy: -411.035 Base-Backbone interact. energy: -1.066 local terms energy: -402.618891 where: bonds (distance) C4'-P energy: -72.856 bonds (distance) P-C4' energy: -76.630 flat angles C4'-P-C4' energy: -77.095 flat angles P-C4'-P energy: -56.599 tors. eta vs tors. theta energy: -119.439 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1331.990174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.990174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.492108 (E_RNA) where: Base-Base interactions energy: -939.665 where: short stacking energy: -391.757 Base-Backbone interact. energy: -1.946 local terms energy: -390.881273 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -82.441 flat angles P-C4'-P energy: -57.746 tors. eta vs tors. theta energy: -121.045 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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1196.529334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.529334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.051462 (E_RNA) where: Base-Base interactions energy: -847.356 where: short stacking energy: -360.598 Base-Backbone interact. energy: 1.184 local terms energy: -350.879197 where: bonds (distance) C4'-P energy: -60.603 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -102.578 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1240.758241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.758241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.317835 (E_RNA) where: Base-Base interactions energy: -875.478 where: short stacking energy: -360.893 Base-Backbone interact. energy: 0.887 local terms energy: -366.726501 where: bonds (distance) C4'-P energy: -66.360 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -75.407 flat angles P-C4'-P energy: -57.541 tors. eta vs tors. theta energy: -102.122 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: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1165.204064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.204064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.749261 (E_RNA) where: Base-Base interactions energy: -826.371 where: short stacking energy: -346.347 Base-Backbone interact. energy: -3.563 local terms energy: -336.816006 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -101.790 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1100.379445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.379445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.753766 (E_RNA) where: Base-Base interactions energy: -774.941 where: short stacking energy: -319.389 Base-Backbone interact. energy: -1.190 local terms energy: -325.623118 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -75.650 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -94.769 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -974.377979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.377979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.426920 (E_RNA) where: Base-Base interactions energy: -694.390 where: short stacking energy: -294.373 Base-Backbone interact. energy: -3.352 local terms energy: -277.685052 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -64.546 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -45.704 tors. eta vs tors. theta energy: -54.808 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1453.956918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.956918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.164847 (E_RNA) where: Base-Base interactions energy: -1017.973 where: short stacking energy: -447.520 Base-Backbone interact. energy: -1.529 local terms energy: -434.663054 where: bonds (distance) C4'-P energy: -74.665 bonds (distance) P-C4' energy: -78.974 flat angles C4'-P-C4' energy: -89.553 flat angles P-C4'-P energy: -63.071 tors. eta vs tors. theta energy: -128.400 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1420.904508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.904508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.137190 (E_RNA) where: Base-Base interactions energy: -979.648 where: short stacking energy: -409.014 Base-Backbone interact. energy: -1.222 local terms energy: -440.268088 where: bonds (distance) C4'-P energy: -79.526 bonds (distance) P-C4' energy: -84.387 flat angles C4'-P-C4' energy: -94.658 flat angles P-C4'-P energy: -64.426 tors. eta vs tors. theta energy: -117.272 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1386.213037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.213037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.579512 (E_RNA) where: Base-Base interactions energy: -978.986 where: short stacking energy: -434.972 Base-Backbone interact. energy: -1.008 local terms energy: -406.585701 where: bonds (distance) C4'-P energy: -63.341 bonds (distance) P-C4' energy: -70.725 flat angles C4'-P-C4' energy: -86.239 flat angles P-C4'-P energy: -58.772 tors. eta vs tors. theta energy: -127.508 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1344.701241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.701241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.106919 (E_RNA) where: Base-Base interactions energy: -954.702 where: short stacking energy: -400.867 Base-Backbone interact. energy: -0.398 local terms energy: -390.006827 where: bonds (distance) C4'-P energy: -65.403 bonds (distance) P-C4' energy: -65.448 flat angles C4'-P-C4' energy: -85.286 flat angles P-C4'-P energy: -55.495 tors. eta vs tors. theta energy: -118.374 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1299.776704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.776704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.618170 (E_RNA) where: Base-Base interactions energy: -929.530 where: short stacking energy: -385.774 Base-Backbone interact. energy: 0.124 local terms energy: -371.212195 where: bonds (distance) C4'-P energy: -67.778 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -84.963 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -104.218 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1232.454826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.454826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.843521 (E_RNA) where: Base-Base interactions energy: -871.793 where: short stacking energy: -368.268 Base-Backbone interact. energy: 2.553 local terms energy: -363.604005 where: bonds (distance) C4'-P energy: -66.560 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -75.804 flat angles P-C4'-P energy: -53.068 tors. eta vs tors. theta energy: -103.207 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1181.389840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.389840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.725489 (E_RNA) where: Base-Base interactions energy: -855.908 where: short stacking energy: -364.156 Base-Backbone interact. energy: -1.817 local terms energy: -325.000785 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -81.110 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -104.386 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1184.772718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.772718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.993332 (E_RNA) where: Base-Base interactions energy: -843.834 where: short stacking energy: -352.674 Base-Backbone interact. energy: -0.049 local terms energy: -342.110776 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -52.563 tors. eta vs tors. theta energy: -103.841 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1105.322610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.322610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.850577 (E_RNA) where: Base-Base interactions energy: -803.464 where: short stacking energy: -337.322 Base-Backbone interact. energy: -0.724 local terms energy: -302.662163 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -91.203 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -996.594760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.594760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.569122 (E_RNA) where: Base-Base interactions energy: -696.774 where: short stacking energy: -287.665 Base-Backbone interact. energy: -0.264 local terms energy: -300.531042 where: bonds (distance) C4'-P energy: -70.731 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -67.429 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: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1441.955241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.955241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.426030 (E_RNA) where: Base-Base interactions energy: -1030.106 where: short stacking energy: -420.021 Base-Backbone interact. energy: 3.017 local terms energy: -415.336227 where: bonds (distance) C4'-P energy: -78.908 bonds (distance) P-C4' energy: -74.612 flat angles C4'-P-C4' energy: -85.840 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -122.634 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1421.987936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.987936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.511761 (E_RNA) where: Base-Base interactions energy: -995.362 where: short stacking energy: -434.830 Base-Backbone interact. energy: -0.716 local terms energy: -426.434049 where: bonds (distance) C4'-P energy: -74.982 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -89.711 flat angles P-C4'-P energy: -58.532 tors. eta vs tors. theta energy: -129.993 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: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1372.929312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.929312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.647571 (E_RNA) where: Base-Base interactions energy: -951.229 where: short stacking energy: -417.519 Base-Backbone interact. energy: 1.333 local terms energy: -423.751778 where: bonds (distance) C4'-P energy: -72.408 bonds (distance) P-C4' energy: -73.630 flat angles C4'-P-C4' energy: -90.945 flat angles P-C4'-P energy: -62.711 tors. eta vs tors. theta energy: -124.057 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: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1343.656016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.656016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.856873 (E_RNA) where: Base-Base interactions energy: -944.573 where: short stacking energy: -399.452 Base-Backbone interact. energy: -0.626 local terms energy: -399.657658 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -73.317 flat angles C4'-P-C4' energy: -84.443 flat angles P-C4'-P energy: -61.812 tors. eta vs tors. theta energy: -117.949 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1305.271812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.271812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.585553 (E_RNA) where: Base-Base interactions energy: -930.410 where: short stacking energy: -377.910 Base-Backbone interact. energy: -1.393 local terms energy: -373.782342 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -74.199 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -111.400 Dist. restrs. and SS energy: 0.314 (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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1250.518753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.518753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.975489 (E_RNA) where: Base-Base interactions energy: -890.106 where: short stacking energy: -383.674 Base-Backbone interact. energy: -2.361 local terms energy: -358.509375 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -74.486 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -114.181 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1224.511078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.511078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.959905 (E_RNA) where: Base-Base interactions energy: -868.921 where: short stacking energy: -354.832 Base-Backbone interact. energy: -2.854 local terms energy: -353.184292 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -82.644 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -101.045 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1152.294036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.294036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.571628 (E_RNA) where: Base-Base interactions energy: -823.478 where: short stacking energy: -342.595 Base-Backbone interact. energy: -3.824 local terms energy: -327.269327 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -99.081 Dist. restrs. and SS energy: 2.278 (S_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: 450 Temperature: 1.300000 Total energy: -1078.590218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.590218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.163329 (E_RNA) where: Base-Base interactions energy: -753.539 where: short stacking energy: -304.856 Base-Backbone interact. energy: -1.634 local terms energy: -323.990750 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -86.519 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -998.398943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.398943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.066103 (E_RNA) where: Base-Base interactions energy: -713.998 where: short stacking energy: -305.398 Base-Backbone interact. energy: -0.724 local terms energy: -284.344849 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -69.324 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1459.068852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.068852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.502465 (E_RNA) where: Base-Base interactions energy: -1027.043 where: short stacking energy: -427.785 Base-Backbone interact. energy: -1.846 local terms energy: -430.613704 where: bonds (distance) C4'-P energy: -72.044 bonds (distance) P-C4' energy: -80.236 flat angles C4'-P-C4' energy: -88.847 flat angles P-C4'-P energy: -64.723 tors. eta vs tors. theta energy: -124.764 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1419.254656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.254656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.669263 (E_RNA) where: Base-Base interactions energy: -983.711 where: short stacking energy: -424.949 Base-Backbone interact. energy: -1.771 local terms energy: -434.187004 where: bonds (distance) C4'-P energy: -81.995 bonds (distance) P-C4' energy: -75.468 flat angles C4'-P-C4' energy: -84.097 flat angles P-C4'-P energy: -63.664 tors. eta vs tors. theta energy: -128.963 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1353.366474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.366474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.102976 (E_RNA) where: Base-Base interactions energy: -966.749 where: short stacking energy: -405.887 Base-Backbone interact. energy: -2.373 local terms energy: -384.981680 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -70.111 flat angles C4'-P-C4' energy: -80.439 flat angles P-C4'-P energy: -54.955 tors. eta vs tors. theta energy: -118.054 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1342.521018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.521018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.953649 (E_RNA) where: Base-Base interactions energy: -962.836 where: short stacking energy: -410.049 Base-Backbone interact. energy: -1.250 local terms energy: -378.868010 where: bonds (distance) C4'-P energy: -70.218 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -80.472 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -116.465 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1332.355879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.355879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.147769 (E_RNA) where: Base-Base interactions energy: -938.155 where: short stacking energy: -395.892 Base-Backbone interact. energy: -1.779 local terms energy: -393.213713 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -66.931 flat angles C4'-P-C4' energy: -83.902 flat angles P-C4'-P energy: -51.910 tors. eta vs tors. theta energy: -120.457 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1254.615855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.615855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.181869 (E_RNA) where: Base-Base interactions energy: -873.815 where: short stacking energy: -380.940 Base-Backbone interact. energy: -0.519 local terms energy: -380.848250 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -71.764 flat angles C4'-P-C4' energy: -88.890 flat angles P-C4'-P energy: -48.946 tors. eta vs tors. theta energy: -106.866 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1248.700877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.700877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.675002 (E_RNA) where: Base-Base interactions energy: -891.922 where: short stacking energy: -368.617 Base-Backbone interact. energy: -2.890 local terms energy: -354.862734 where: bonds (distance) C4'-P energy: -63.501 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -106.528 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1153.573781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.573781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.647682 (E_RNA) where: Base-Base interactions energy: -822.758 where: short stacking energy: -331.113 Base-Backbone interact. energy: -1.616 local terms energy: -330.273764 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -69.999 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -86.527 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: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1077.805177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.805177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.797602 (E_RNA) where: Base-Base interactions energy: -753.114 where: short stacking energy: -322.915 Base-Backbone interact. energy: -1.729 local terms energy: -325.954883 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -70.221 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -75.220 Dist. restrs. and SS energy: 2.992 (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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -973.714301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.714301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.986414 (E_RNA) where: Base-Base interactions energy: -682.286 where: short stacking energy: -289.338 Base-Backbone interact. energy: -0.472 local terms energy: -292.229064 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -64.432 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -72.124 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: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1457.491070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.491070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.632785 (E_RNA) where: Base-Base interactions energy: -1039.692 where: short stacking energy: -444.550 Base-Backbone interact. energy: -2.016 local terms energy: -415.923792 where: bonds (distance) C4'-P energy: -63.363 bonds (distance) P-C4' energy: -83.242 flat angles C4'-P-C4' energy: -87.863 flat angles P-C4'-P energy: -55.535 tors. eta vs tors. theta energy: -125.921 Dist. restrs. and SS energy: 0.142 (S_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: 452 Temperature: 0.950000 Total energy: -1406.809189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.809189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.782157 (E_RNA) where: Base-Base interactions energy: -974.811 where: short stacking energy: -417.340 Base-Backbone interact. energy: 0.017 local terms energy: -432.988386 where: bonds (distance) C4'-P energy: -73.138 bonds (distance) P-C4' energy: -71.046 flat angles C4'-P-C4' energy: -87.532 flat angles P-C4'-P energy: -66.222 tors. eta vs tors. theta energy: -135.051 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1394.574332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.574332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.230545 (E_RNA) where: Base-Base interactions energy: -994.848 where: short stacking energy: -403.104 Base-Backbone interact. energy: 1.084 local terms energy: -401.466144 where: bonds (distance) C4'-P energy: -61.781 bonds (distance) P-C4' energy: -76.731 flat angles C4'-P-C4' energy: -85.793 flat angles P-C4'-P energy: -61.470 tors. eta vs tors. theta energy: -115.692 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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1324.756163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.756163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.473655 (E_RNA) where: Base-Base interactions energy: -940.692 where: short stacking energy: -408.496 Base-Backbone interact. energy: 6.012 local terms energy: -390.793761 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -69.543 flat angles C4'-P-C4' energy: -80.856 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -116.129 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1344.123660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.123660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.618087 (E_RNA) where: Base-Base interactions energy: -929.064 where: short stacking energy: -405.924 Base-Backbone interact. energy: -1.528 local terms energy: -414.025688 where: bonds (distance) C4'-P energy: -79.238 bonds (distance) P-C4' energy: -74.942 flat angles C4'-P-C4' energy: -83.441 flat angles P-C4'-P energy: -61.438 tors. eta vs tors. theta energy: -114.966 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1265.995586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.995586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.906988 (E_RNA) where: Base-Base interactions energy: -885.822 where: short stacking energy: -368.020 Base-Backbone interact. energy: -1.915 local terms energy: -379.169998 where: bonds (distance) C4'-P energy: -67.581 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -81.869 flat angles P-C4'-P energy: -58.496 tors. eta vs tors. theta energy: -109.065 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1252.767070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.767070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.918921 (E_RNA) where: Base-Base interactions energy: -899.247 where: short stacking energy: -392.376 Base-Backbone interact. energy: -0.592 local terms energy: -354.079547 where: bonds (distance) C4'-P energy: -66.574 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -108.589 Dist. restrs. and SS energy: 1.152 (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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1137.775762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.775762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.378074 (E_RNA) where: Base-Base interactions energy: -804.887 where: short stacking energy: -326.809 Base-Backbone interact. energy: -0.977 local terms energy: -333.514658 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -73.529 flat angles C4'-P-C4' energy: -72.690 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -87.530 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1103.942051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.942051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.917736 (E_RNA) where: Base-Base interactions energy: -776.750 where: short stacking energy: -312.870 Base-Backbone interact. energy: 1.156 local terms energy: -332.324106 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -67.900 flat angles C4'-P-C4' energy: -70.908 flat angles P-C4'-P energy: -50.172 tors. eta vs tors. theta energy: -85.170 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -964.149226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.149226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.868338 (E_RNA) where: Base-Base interactions energy: -664.226 where: short stacking energy: -285.295 Base-Backbone interact. energy: -2.030 local terms energy: -298.612410 where: bonds (distance) C4'-P energy: -68.187 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -70.700 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -70.818 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1448.565805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.565805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.366001 (E_RNA) where: Base-Base interactions energy: -1024.666 where: short stacking energy: -460.458 Base-Backbone interact. energy: -3.933 local terms energy: -420.766937 where: bonds (distance) C4'-P energy: -83.331 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -89.323 flat angles P-C4'-P energy: -57.857 tors. eta vs tors. theta energy: -126.125 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: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1398.201057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.201057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.727920 (E_RNA) where: Base-Base interactions energy: -1000.458 where: short stacking energy: -416.210 Base-Backbone interact. energy: -0.773 local terms energy: -398.497429 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -78.150 flat angles C4'-P-C4' energy: -92.446 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -117.348 Dist. restrs. and SS energy: 1.527 (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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1371.387736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.387736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.775086 (E_RNA) where: Base-Base interactions energy: -968.233 where: short stacking energy: -415.992 Base-Backbone interact. energy: 0.090 local terms energy: -403.631474 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -73.937 flat angles C4'-P-C4' energy: -85.169 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -126.801 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: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1333.718452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.718452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.018331 (E_RNA) where: Base-Base interactions energy: -949.620 where: short stacking energy: -404.020 Base-Backbone interact. energy: 2.533 local terms energy: -386.931824 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -86.986 flat angles P-C4'-P energy: -64.337 tors. eta vs tors. theta energy: -108.636 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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1304.424782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.424782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.391475 (E_RNA) where: Base-Base interactions energy: -918.057 where: short stacking energy: -399.240 Base-Backbone interact. energy: -0.624 local terms energy: -386.710351 where: bonds (distance) C4'-P energy: -63.413 bonds (distance) P-C4' energy: -69.273 flat angles C4'-P-C4' energy: -83.973 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -118.652 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: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1264.664373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.664373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.368153 (E_RNA) where: Base-Base interactions energy: -888.479 where: short stacking energy: -376.388 Base-Backbone interact. energy: -2.640 local terms energy: -374.248938 where: bonds (distance) C4'-P energy: -68.208 bonds (distance) P-C4' energy: -74.177 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -56.387 tors. eta vs tors. theta energy: -104.133 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1210.286420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.286420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.985506 (E_RNA) where: Base-Base interactions energy: -861.405 where: short stacking energy: -356.882 Base-Backbone interact. energy: -0.749 local terms energy: -348.831599 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -79.580 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -102.047 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1123.270336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.270336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.584912 (E_RNA) where: Base-Base interactions energy: -803.501 where: short stacking energy: -315.476 Base-Backbone interact. energy: 0.298 local terms energy: -321.381311 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -70.865 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -88.570 Dist. restrs. and SS energy: 1.315 (S_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: 453 Temperature: 1.300000 Total energy: -1091.423181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.423181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.916296 (E_RNA) where: Base-Base interactions energy: -792.175 where: short stacking energy: -308.684 Base-Backbone interact. energy: 0.655 local terms energy: -302.395659 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -83.523 Dist. restrs. and SS energy: 2.493 (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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1012.928715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.928715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.658778 (E_RNA) where: Base-Base interactions energy: -727.277 where: short stacking energy: -279.852 Base-Backbone interact. energy: 0.429 local terms energy: -287.811211 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -67.996 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1445.170343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.170343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.465527 (E_RNA) where: Base-Base interactions energy: -1025.311 where: short stacking energy: -432.763 Base-Backbone interact. energy: -2.024 local terms energy: -418.129867 where: bonds (distance) C4'-P energy: -71.668 bonds (distance) P-C4' energy: -73.170 flat angles C4'-P-C4' energy: -86.245 flat angles P-C4'-P energy: -64.456 tors. eta vs tors. theta energy: -122.591 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: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1404.885320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.885320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.865112 (E_RNA) where: Base-Base interactions energy: -996.115 where: short stacking energy: -398.089 Base-Backbone interact. energy: 4.900 local terms energy: -414.650657 where: bonds (distance) C4'-P energy: -73.181 bonds (distance) P-C4' energy: -81.919 flat angles C4'-P-C4' energy: -90.041 flat angles P-C4'-P energy: -63.007 tors. eta vs tors. theta energy: -106.502 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: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1385.316877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.316877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.249722 (E_RNA) where: Base-Base interactions energy: -987.391 where: short stacking energy: -441.676 Base-Backbone interact. energy: 2.166 local terms energy: -401.025409 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -132.425 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: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1333.508726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.508726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.283426 (E_RNA) where: Base-Base interactions energy: -931.057 where: short stacking energy: -407.650 Base-Backbone interact. energy: -0.814 local terms energy: -402.412886 where: bonds (distance) C4'-P energy: -71.279 bonds (distance) P-C4' energy: -73.301 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -53.622 tors. eta vs tors. theta energy: -122.099 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1323.540728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.540728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.351128 (E_RNA) where: Base-Base interactions energy: -945.032 where: short stacking energy: -400.443 Base-Backbone interact. energy: -2.806 local terms energy: -376.512287 where: bonds (distance) C4'-P energy: -79.964 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -84.886 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -112.156 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: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1267.619687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.619687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.303551 (E_RNA) where: Base-Base interactions energy: -886.480 where: short stacking energy: -374.441 Base-Backbone interact. energy: -0.025 local terms energy: -381.798500 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -77.287 flat angles C4'-P-C4' energy: -80.039 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -106.279 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1120.669886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.669886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.787344 (E_RNA) where: Base-Base interactions energy: -790.479 where: short stacking energy: -327.648 Base-Backbone interact. energy: -1.072 local terms energy: -330.236283 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -88.919 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: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1186.197406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.197406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.360152 (E_RNA) where: Base-Base interactions energy: -831.815 where: short stacking energy: -337.630 Base-Backbone interact. energy: -1.086 local terms energy: -354.458349 where: bonds (distance) C4'-P energy: -71.250 bonds (distance) P-C4' energy: -67.039 flat angles C4'-P-C4' energy: -74.863 flat angles P-C4'-P energy: -46.957 tors. eta vs tors. theta energy: -94.349 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: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1087.461538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.461538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.525369 (E_RNA) where: Base-Base interactions energy: -763.762 where: short stacking energy: -307.381 Base-Backbone interact. energy: -0.596 local terms energy: -324.167422 where: bonds (distance) C4'-P energy: -66.281 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -71.270 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -83.740 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: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -945.176402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.176402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.611358 (E_RNA) where: Base-Base interactions energy: -644.092 where: short stacking energy: -277.744 Base-Backbone interact. energy: -2.922 local terms energy: -300.597937 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -70.431 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -64.893 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1445.996388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.996388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.329700 (E_RNA) where: Base-Base interactions energy: -1023.620 where: short stacking energy: -449.082 Base-Backbone interact. energy: -1.567 local terms energy: -421.142980 where: bonds (distance) C4'-P energy: -69.834 bonds (distance) P-C4' energy: -75.822 flat angles C4'-P-C4' energy: -88.068 flat angles P-C4'-P energy: -61.059 tors. eta vs tors. theta energy: -126.359 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: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1411.463222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.463222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.946224 (E_RNA) where: Base-Base interactions energy: -999.993 where: short stacking energy: -435.662 Base-Backbone interact. energy: -1.487 local terms energy: -410.466468 where: bonds (distance) C4'-P energy: -65.121 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -57.435 tors. eta vs tors. theta energy: -128.295 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: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1376.309542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.309542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.116621 (E_RNA) where: Base-Base interactions energy: -967.422 where: short stacking energy: -404.019 Base-Backbone interact. energy: -2.044 local terms energy: -407.650110 where: bonds (distance) C4'-P energy: -67.831 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -87.891 flat angles P-C4'-P energy: -58.447 tors. eta vs tors. theta energy: -116.061 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1327.248598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.248598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.759761 (E_RNA) where: Base-Base interactions energy: -910.887 where: short stacking energy: -398.012 Base-Backbone interact. energy: -1.937 local terms energy: -414.935632 where: bonds (distance) C4'-P energy: -62.618 bonds (distance) P-C4' energy: -75.519 flat angles C4'-P-C4' energy: -87.038 flat angles P-C4'-P energy: -62.830 tors. eta vs tors. theta energy: -126.931 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1320.284324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.284324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.879913 (E_RNA) where: Base-Base interactions energy: -946.611 where: short stacking energy: -404.581 Base-Backbone interact. energy: -0.158 local terms energy: -374.110647 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -75.882 flat angles C4'-P-C4' energy: -69.149 flat angles P-C4'-P energy: -61.108 tors. eta vs tors. theta energy: -123.428 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1257.942710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.942710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.814073 (E_RNA) where: Base-Base interactions energy: -883.357 where: short stacking energy: -370.927 Base-Backbone interact. energy: -2.134 local terms energy: -374.323303 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -76.730 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -111.271 Dist. restrs. and SS energy: 1.871 (S_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: 455 Temperature: 1.200000 Total energy: -1173.682025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.682025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.206586 (E_RNA) where: Base-Base interactions energy: -836.437 where: short stacking energy: -341.070 Base-Backbone interact. energy: 2.211 local terms energy: -341.981061 where: bonds (distance) C4'-P energy: -69.584 bonds (distance) P-C4' energy: -71.143 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -79.068 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1177.296709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.296709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.511835 (E_RNA) where: Base-Base interactions energy: -843.546 where: short stacking energy: -360.616 Base-Backbone interact. energy: -1.569 local terms energy: -333.397037 where: bonds (distance) C4'-P energy: -62.030 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -103.389 Dist. restrs. and SS energy: 1.215 (S_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: 455 Temperature: 1.300000 Total energy: -1091.979519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.979519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.016690 (E_RNA) where: Base-Base interactions energy: -755.925 where: short stacking energy: -302.282 Base-Backbone interact. energy: -1.576 local terms energy: -335.515541 where: bonds (distance) C4'-P energy: -65.314 bonds (distance) P-C4' energy: -73.449 flat angles C4'-P-C4' energy: -67.428 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -86.646 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: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1001.276249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.276249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.414352 (E_RNA) where: Base-Base interactions energy: -677.740 where: short stacking energy: -285.853 Base-Backbone interact. energy: -2.355 local terms energy: -322.318756 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -73.186 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -69.906 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1451.844073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.844073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.146383 (E_RNA) where: Base-Base interactions energy: -1015.171 where: short stacking energy: -453.124 Base-Backbone interact. energy: -1.505 local terms energy: -435.470005 where: bonds (distance) C4'-P energy: -77.795 bonds (distance) P-C4' energy: -74.617 flat angles C4'-P-C4' energy: -87.933 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -134.055 Dist. restrs. and SS energy: 0.302 (S_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: 456 Temperature: 0.950000 Total energy: -1425.088940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.088940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.984557 (E_RNA) where: Base-Base interactions energy: -1003.334 where: short stacking energy: -432.556 Base-Backbone interact. energy: -0.395 local terms energy: -422.255518 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -73.983 flat angles C4'-P-C4' energy: -85.943 flat angles P-C4'-P energy: -62.635 tors. eta vs tors. theta energy: -128.682 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1364.820460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.820460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.246612 (E_RNA) where: Base-Base interactions energy: -957.740 where: short stacking energy: -406.718 Base-Backbone interact. energy: -0.481 local terms energy: -407.025911 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -79.102 flat angles C4'-P-C4' energy: -85.634 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -121.193 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1355.587846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.587846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.325103 (E_RNA) where: Base-Base interactions energy: -953.001 where: short stacking energy: -417.911 Base-Backbone interact. energy: -1.789 local terms energy: -401.535057 where: bonds (distance) C4'-P energy: -72.216 bonds (distance) P-C4' energy: -71.314 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -122.945 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1284.793259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.793259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.403885 (E_RNA) where: Base-Base interactions energy: -919.813 where: short stacking energy: -384.099 Base-Backbone interact. energy: -1.879 local terms energy: -363.711739 where: bonds (distance) C4'-P energy: -66.720 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -113.690 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: 456 Temperature: 1.150000 Total energy: -1276.659939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.659939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.773385 (E_RNA) where: Base-Base interactions energy: -906.665 where: short stacking energy: -378.739 Base-Backbone interact. energy: -0.820 local terms energy: -370.288361 where: bonds (distance) C4'-P energy: -70.776 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -70.573 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -107.133 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: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1239.024653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.024653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.030373 (E_RNA) where: Base-Base interactions energy: -883.786 where: short stacking energy: -365.553 Base-Backbone interact. energy: -1.129 local terms energy: -356.115000 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -63.094 flat angles C4'-P-C4' energy: -76.709 flat angles P-C4'-P energy: -51.791 tors. eta vs tors. theta energy: -100.686 Dist. restrs. and SS energy: 2.006 (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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1085.163272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.163272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.159021 (E_RNA) where: Base-Base interactions energy: -773.454 where: short stacking energy: -322.628 Base-Backbone interact. energy: -1.418 local terms energy: -313.287068 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -73.816 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -83.438 Dist. restrs. and SS energy: 2.996 (S_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: 456 Temperature: 1.300000 Total energy: -1060.528608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.528608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.444712 (E_RNA) where: Base-Base interactions energy: -742.072 where: short stacking energy: -315.810 Base-Backbone interact. energy: 0.160 local terms energy: -319.533060 where: bonds (distance) C4'-P energy: -59.704 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -89.814 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: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -962.015747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.015747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.850289 (E_RNA) where: Base-Base interactions energy: -654.415 where: short stacking energy: -266.578 Base-Backbone interact. energy: -2.827 local terms energy: -306.608382 where: bonds (distance) C4'-P energy: -67.487 bonds (distance) P-C4' energy: -73.069 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -63.415 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: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1442.508729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.508729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.043464 (E_RNA) where: Base-Base interactions energy: -1001.435 where: short stacking energy: -441.016 Base-Backbone interact. energy: -1.316 local terms energy: -440.291660 where: bonds (distance) C4'-P energy: -76.365 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -90.760 flat angles P-C4'-P energy: -63.854 tors. eta vs tors. theta energy: -131.124 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1400.940412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.940412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.637958 (E_RNA) where: Base-Base interactions energy: -988.544 where: short stacking energy: -423.231 Base-Backbone interact. energy: -1.770 local terms energy: -411.323424 where: bonds (distance) C4'-P energy: -88.234 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -88.480 flat angles P-C4'-P energy: -57.210 tors. eta vs tors. theta energy: -121.462 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1415.969426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.969426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.184717 (E_RNA) where: Base-Base interactions energy: -1007.406 where: short stacking energy: -440.392 Base-Backbone interact. energy: -1.426 local terms energy: -407.352639 where: bonds (distance) C4'-P energy: -74.335 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -83.967 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -126.490 Dist. restrs. and SS energy: 0.215 (S_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: 457 Temperature: 1.050000 Total energy: -1329.654580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.654580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.684480 (E_RNA) where: Base-Base interactions energy: -932.158 where: short stacking energy: -423.214 Base-Backbone interact. energy: 0.625 local terms energy: -399.151176 where: bonds (distance) C4'-P energy: -63.638 bonds (distance) P-C4' energy: -72.538 flat angles C4'-P-C4' energy: -84.854 flat angles P-C4'-P energy: -56.370 tors. eta vs tors. theta energy: -121.751 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: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1305.115887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.115887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.402423 (E_RNA) where: Base-Base interactions energy: -918.512 where: short stacking energy: -395.045 Base-Backbone interact. energy: -2.420 local terms energy: -384.471288 where: bonds (distance) C4'-P energy: -66.445 bonds (distance) P-C4' energy: -72.646 flat angles C4'-P-C4' energy: -86.854 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -112.951 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: 457 Temperature: 1.150000 Total energy: -1281.318298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.318298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.251607 (E_RNA) where: Base-Base interactions energy: -908.227 where: short stacking energy: -382.429 Base-Backbone interact. energy: -0.893 local terms energy: -373.131412 where: bonds (distance) C4'-P energy: -65.127 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -118.332 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1186.852200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.852200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.084881 (E_RNA) where: Base-Base interactions energy: -847.917 where: short stacking energy: -348.709 Base-Backbone interact. energy: -1.181 local terms energy: -338.986526 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -95.156 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: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1144.319715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.319715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.004396 (E_RNA) where: Base-Base interactions energy: -804.254 where: short stacking energy: -336.634 Base-Backbone interact. energy: -0.514 local terms energy: -341.236596 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -78.217 flat angles P-C4'-P energy: -54.866 tors. eta vs tors. theta energy: -96.007 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1082.011656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.011656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.478183 (E_RNA) where: Base-Base interactions energy: -762.511 where: short stacking energy: -313.115 Base-Backbone interact. energy: -1.675 local terms energy: -318.292165 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -63.577 flat angles C4'-P-C4' energy: -74.236 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -93.052 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: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -991.431061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.431061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.055938 (E_RNA) where: Base-Base interactions energy: -698.106 where: short stacking energy: -307.414 Base-Backbone interact. energy: -4.171 local terms energy: -289.778657 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -73.382 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: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1423.887816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.887816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.085432 (E_RNA) where: Base-Base interactions energy: -1010.727 where: short stacking energy: -452.073 Base-Backbone interact. energy: -0.646 local terms energy: -413.712504 where: bonds (distance) C4'-P energy: -73.717 bonds (distance) P-C4' energy: -64.670 flat angles C4'-P-C4' energy: -86.836 flat angles P-C4'-P energy: -62.339 tors. eta vs tors. theta energy: -126.150 Dist. restrs. and SS energy: 1.198 (S_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: 458 Temperature: 0.950000 Total energy: -1421.796940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.796940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.315768 (E_RNA) where: Base-Base interactions energy: -987.137 where: short stacking energy: -443.551 Base-Backbone interact. energy: 0.021 local terms energy: -435.200206 where: bonds (distance) C4'-P energy: -73.816 bonds (distance) P-C4' energy: -75.042 flat angles C4'-P-C4' energy: -89.906 flat angles P-C4'-P energy: -67.034 tors. eta vs tors. theta energy: -129.403 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1379.628952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.628952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.858619 (E_RNA) where: Base-Base interactions energy: -972.472 where: short stacking energy: -416.485 Base-Backbone interact. energy: -1.499 local terms energy: -405.888362 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -90.950 flat angles P-C4'-P energy: -56.070 tors. eta vs tors. theta energy: -123.379 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: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1349.199475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.199475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.831879 (E_RNA) where: Base-Base interactions energy: -957.949 where: short stacking energy: -402.800 Base-Backbone interact. energy: -1.151 local terms energy: -390.731836 where: bonds (distance) C4'-P energy: -64.780 bonds (distance) P-C4' energy: -74.314 flat angles C4'-P-C4' energy: -79.248 flat angles P-C4'-P energy: -53.456 tors. eta vs tors. theta energy: -118.934 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1290.868641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.868641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.858593 (E_RNA) where: Base-Base interactions energy: -905.151 where: short stacking energy: -368.838 Base-Backbone interact. energy: -1.627 local terms energy: -385.080235 where: bonds (distance) C4'-P energy: -79.343 bonds (distance) P-C4' energy: -70.969 flat angles C4'-P-C4' energy: -86.209 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -104.713 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1266.561572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.561572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.012245 (E_RNA) where: Base-Base interactions energy: -924.602 where: short stacking energy: -376.078 Base-Backbone interact. energy: -2.199 local terms energy: -340.211575 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -51.924 tors. eta vs tors. theta energy: -105.183 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1140.476804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.476804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.225978 (E_RNA) where: Base-Base interactions energy: -810.399 where: short stacking energy: -319.442 Base-Backbone interact. energy: -0.020 local terms energy: -332.807657 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -69.457 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -83.437 Dist. restrs. and SS energy: 2.749 (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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1166.468397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.468397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.973761 (E_RNA) where: Base-Base interactions energy: -837.003 where: short stacking energy: -340.388 Base-Backbone interact. energy: 1.448 local terms energy: -332.418753 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -53.502 tors. eta vs tors. theta energy: -89.690 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1092.602705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.602705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.109816 (E_RNA) where: Base-Base interactions energy: -775.019 where: short stacking energy: -305.010 Base-Backbone interact. energy: -3.215 local terms energy: -315.876269 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -78.793 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -83.649 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -998.955483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.955483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.526678 (E_RNA) where: Base-Base interactions energy: -700.698 where: short stacking energy: -307.139 Base-Backbone interact. energy: -0.102 local terms energy: -300.726997 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -72.739 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -78.490 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1454.448336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.448336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.626856 (E_RNA) where: Base-Base interactions energy: -1027.026 where: short stacking energy: -440.636 Base-Backbone interact. energy: -0.851 local terms energy: -426.749503 where: bonds (distance) C4'-P energy: -75.966 bonds (distance) P-C4' energy: -74.048 flat angles C4'-P-C4' energy: -90.261 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -131.305 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1417.612311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.612311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.926333 (E_RNA) where: Base-Base interactions energy: -978.914 where: short stacking energy: -430.024 Base-Backbone interact. energy: -0.238 local terms energy: -438.774530 where: bonds (distance) C4'-P energy: -75.942 bonds (distance) P-C4' energy: -79.640 flat angles C4'-P-C4' energy: -91.478 flat angles P-C4'-P energy: -64.952 tors. eta vs tors. theta energy: -126.762 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1388.247372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.247372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.441837 (E_RNA) where: Base-Base interactions energy: -973.968 where: short stacking energy: -403.127 Base-Backbone interact. energy: -1.274 local terms energy: -413.200405 where: bonds (distance) C4'-P energy: -72.916 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -61.857 tors. eta vs tors. theta energy: -120.602 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1346.359753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.359753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.683659 (E_RNA) where: Base-Base interactions energy: -945.072 where: short stacking energy: -423.230 Base-Backbone interact. energy: 8.596 local terms energy: -410.207188 where: bonds (distance) C4'-P energy: -68.612 bonds (distance) P-C4' energy: -81.153 flat angles C4'-P-C4' energy: -84.204 flat angles P-C4'-P energy: -60.675 tors. eta vs tors. theta energy: -115.562 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: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1298.285798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.285798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.002870 (E_RNA) where: Base-Base interactions energy: -922.365 where: short stacking energy: -395.324 Base-Backbone interact. energy: -2.156 local terms energy: -374.482352 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -80.293 flat angles P-C4'-P energy: -58.253 tors. eta vs tors. theta energy: -110.038 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: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1275.891652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.891652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.473283 (E_RNA) where: Base-Base interactions energy: -896.322 where: short stacking energy: -369.351 Base-Backbone interact. energy: -2.854 local terms energy: -378.296532 where: bonds (distance) C4'-P energy: -69.158 bonds (distance) P-C4' energy: -66.048 flat angles C4'-P-C4' energy: -86.192 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -103.551 Dist. restrs. and SS energy: 1.582 (S_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: 459 Temperature: 1.200000 Total energy: -1159.444903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.444903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.051198 (E_RNA) where: Base-Base interactions energy: -819.743 where: short stacking energy: -350.093 Base-Backbone interact. energy: -2.036 local terms energy: -340.271641 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -81.739 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -94.214 Dist. restrs. and SS energy: 2.606 (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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1136.565026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.565026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.401401 (E_RNA) where: Base-Base interactions energy: -802.783 where: short stacking energy: -338.450 Base-Backbone interact. energy: -2.143 local terms energy: -332.474963 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -75.815 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -91.840 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: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1125.917290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.917290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.008146 (E_RNA) where: Base-Base interactions energy: -777.036 where: short stacking energy: -309.495 Base-Backbone interact. energy: -3.254 local terms energy: -346.718166 where: bonds (distance) C4'-P energy: -67.305 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -72.780 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -99.015 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -983.799368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.799368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.717221 (E_RNA) where: Base-Base interactions energy: -712.266 where: short stacking energy: -281.374 Base-Backbone interact. energy: -2.271 local terms energy: -271.180613 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -62.349 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: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1438.069163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.069163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.485805 (E_RNA) where: Base-Base interactions energy: -1018.327 where: short stacking energy: -458.449 Base-Backbone interact. energy: -1.173 local terms energy: -418.985725 where: bonds (distance) C4'-P energy: -73.011 bonds (distance) P-C4' energy: -71.956 flat angles C4'-P-C4' energy: -91.910 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -125.914 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1398.109143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.109143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.818570 (E_RNA) where: Base-Base interactions energy: -989.995 where: short stacking energy: -424.873 Base-Backbone interact. energy: -1.024 local terms energy: -407.799652 where: bonds (distance) C4'-P energy: -62.565 bonds (distance) P-C4' energy: -76.941 flat angles C4'-P-C4' energy: -93.371 flat angles P-C4'-P energy: -53.955 tors. eta vs tors. theta energy: -120.967 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: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1391.751776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.751776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.478910 (E_RNA) where: Base-Base interactions energy: -953.180 where: short stacking energy: -418.346 Base-Backbone interact. energy: -1.388 local terms energy: -437.910704 where: bonds (distance) C4'-P energy: -77.865 bonds (distance) P-C4' energy: -74.129 flat angles C4'-P-C4' energy: -91.987 flat angles P-C4'-P energy: -63.075 tors. eta vs tors. theta energy: -130.855 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1361.606963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.606963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.218987 (E_RNA) where: Base-Base interactions energy: -958.145 where: short stacking energy: -408.098 Base-Backbone interact. energy: -1.942 local terms energy: -402.132182 where: bonds (distance) C4'-P energy: -69.221 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -79.430 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -122.619 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1308.602655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.602655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.713147 (E_RNA) where: Base-Base interactions energy: -916.364 where: short stacking energy: -370.240 Base-Backbone interact. energy: -1.403 local terms energy: -391.946125 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -83.739 flat angles C4'-P-C4' energy: -76.551 flat angles P-C4'-P energy: -58.406 tors. eta vs tors. theta energy: -113.254 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1300.328025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.328025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.802494 (E_RNA) where: Base-Base interactions energy: -926.475 where: short stacking energy: -379.418 Base-Backbone interact. energy: -0.957 local terms energy: -373.370755 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -70.192 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -109.121 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1151.492880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.492880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.360943 (E_RNA) where: Base-Base interactions energy: -808.970 where: short stacking energy: -356.125 Base-Backbone interact. energy: -1.766 local terms energy: -342.624830 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -59.745 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -102.399 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: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1160.671500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.671500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.605795 (E_RNA) where: Base-Base interactions energy: -828.739 where: short stacking energy: -341.703 Base-Backbone interact. energy: 2.324 local terms energy: -335.190714 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -70.192 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -92.310 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1084.684651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.684651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.396177 (E_RNA) where: Base-Base interactions energy: -779.802 where: short stacking energy: -336.755 Base-Backbone interact. energy: -1.994 local terms energy: -303.600021 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -93.142 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: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -976.462953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.462953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.760340 (E_RNA) where: Base-Base interactions energy: -691.496 where: short stacking energy: -285.539 Base-Backbone interact. energy: -1.624 local terms energy: -284.640487 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -68.097 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: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1464.046722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.046722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.367809 (E_RNA) where: Base-Base interactions energy: -1036.688 where: short stacking energy: -458.387 Base-Backbone interact. energy: -1.754 local terms energy: -425.926294 where: bonds (distance) C4'-P energy: -76.468 bonds (distance) P-C4' energy: -75.120 flat angles C4'-P-C4' energy: -90.737 flat angles P-C4'-P energy: -53.561 tors. eta vs tors. theta energy: -130.040 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1403.333176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.333176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.693224 (E_RNA) where: Base-Base interactions energy: -977.604 where: short stacking energy: -419.415 Base-Backbone interact. energy: -2.630 local terms energy: -423.460008 where: bonds (distance) C4'-P energy: -75.280 bonds (distance) P-C4' energy: -75.635 flat angles C4'-P-C4' energy: -92.044 flat angles P-C4'-P energy: -60.161 tors. eta vs tors. theta energy: -120.340 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: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1377.480837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.480837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.833544 (E_RNA) where: Base-Base interactions energy: -977.418 where: short stacking energy: -420.050 Base-Backbone interact. energy: 1.347 local terms energy: -401.763051 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -70.247 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -60.756 tors. eta vs tors. theta energy: -125.474 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1354.466228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.466228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.018278 (E_RNA) where: Base-Base interactions energy: -952.676 where: short stacking energy: -417.918 Base-Backbone interact. energy: 0.904 local terms energy: -403.246681 where: bonds (distance) C4'-P energy: -67.628 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -84.927 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -121.573 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1295.771320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.771320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.747323 (E_RNA) where: Base-Base interactions energy: -916.671 where: short stacking energy: -400.472 Base-Backbone interact. energy: 2.694 local terms energy: -382.770336 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -65.418 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -68.766 tors. eta vs tors. theta energy: -110.840 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: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1303.984142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.984142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.528993 (E_RNA) where: Base-Base interactions energy: -918.751 where: short stacking energy: -388.303 Base-Backbone interact. energy: -2.298 local terms energy: -384.479464 where: bonds (distance) C4'-P energy: -72.274 bonds (distance) P-C4' energy: -64.736 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -111.467 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: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1133.380992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.380992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.629376 (E_RNA) where: Base-Base interactions energy: -778.152 where: short stacking energy: -324.379 Base-Backbone interact. energy: 0.882 local terms energy: -358.359266 where: bonds (distance) C4'-P energy: -69.125 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -81.966 flat angles P-C4'-P energy: -54.923 tors. eta vs tors. theta energy: -91.873 Dist. restrs. and SS energy: 2.248 (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: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1155.310927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.310927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.542049 (E_RNA) where: Base-Base interactions energy: -838.516 where: short stacking energy: -340.404 Base-Backbone interact. energy: 2.933 local terms energy: -320.959258 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -96.944 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1092.762587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.762587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.552768 (E_RNA) where: Base-Base interactions energy: -799.461 where: short stacking energy: -296.365 Base-Backbone interact. energy: -0.197 local terms energy: -293.895176 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -71.947 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -971.723860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.723860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.903152 (E_RNA) where: Base-Base interactions energy: -666.484 where: short stacking energy: -267.303 Base-Backbone interact. energy: 0.021 local terms energy: -307.439786 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: 2.179 (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: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1461.878702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.878702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.513370 (E_RNA) where: Base-Base interactions energy: -1017.531 where: short stacking energy: -447.465 Base-Backbone interact. energy: -3.429 local terms energy: -441.553852 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -78.812 flat angles C4'-P-C4' energy: -90.343 flat angles P-C4'-P energy: -65.488 tors. eta vs tors. theta energy: -132.428 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1400.198704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.198704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.473242 (E_RNA) where: Base-Base interactions energy: -999.559 where: short stacking energy: -428.789 Base-Backbone interact. energy: -0.971 local terms energy: -399.942949 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -82.679 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -124.353 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1386.472220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.472220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.813399 (E_RNA) where: Base-Base interactions energy: -974.904 where: short stacking energy: -423.862 Base-Backbone interact. energy: 0.373 local terms energy: -412.282367 where: bonds (distance) C4'-P energy: -62.510 bonds (distance) P-C4' energy: -81.302 flat angles C4'-P-C4' energy: -88.162 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -131.718 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: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1324.598005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.598005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.661795 (E_RNA) where: Base-Base interactions energy: -925.660 where: short stacking energy: -389.900 Base-Backbone interact. energy: -1.552 local terms energy: -398.449951 where: bonds (distance) C4'-P energy: -67.919 bonds (distance) P-C4' energy: -73.914 flat angles C4'-P-C4' energy: -86.575 flat angles P-C4'-P energy: -56.067 tors. eta vs tors. theta energy: -113.976 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1300.414395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.414395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.863754 (E_RNA) where: Base-Base interactions energy: -931.084 where: short stacking energy: -376.787 Base-Backbone interact. energy: 4.721 local terms energy: -374.499987 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -87.474 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -110.893 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: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1278.428976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.428976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.559669 (E_RNA) where: Base-Base interactions energy: -888.265 where: short stacking energy: -372.045 Base-Backbone interact. energy: -0.077 local terms energy: -391.218193 where: bonds (distance) C4'-P energy: -75.688 bonds (distance) P-C4' energy: -70.147 flat angles C4'-P-C4' energy: -79.926 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -112.760 Dist. restrs. and SS energy: 1.131 (S_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: 462 Temperature: 1.200000 Total energy: -1183.070331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.070331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.255117 (E_RNA) where: Base-Base interactions energy: -825.440 where: short stacking energy: -363.922 Base-Backbone interact. energy: -1.527 local terms energy: -358.288118 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -79.365 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -108.218 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: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1124.371102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.371102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.295933 (E_RNA) where: Base-Base interactions energy: -793.310 where: short stacking energy: -318.466 Base-Backbone interact. energy: -1.413 local terms energy: -331.573661 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -96.750 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1113.947724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.947724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.560801 (E_RNA) where: Base-Base interactions energy: -784.826 where: short stacking energy: -306.363 Base-Backbone interact. energy: 0.816 local terms energy: -330.551024 where: bonds (distance) C4'-P energy: -73.793 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -62.911 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -81.394 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: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -964.281621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.281621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.153275 (E_RNA) where: Base-Base interactions energy: -671.632 where: short stacking energy: -256.496 Base-Backbone interact. energy: 0.078 local terms energy: -294.599327 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: 1.872 (S_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: 463 Temperature: 0.900000 Total energy: -1443.100330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.100330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.644942 (E_RNA) where: Base-Base interactions energy: -1005.717 where: short stacking energy: -445.261 Base-Backbone interact. energy: -2.391 local terms energy: -435.537080 where: bonds (distance) C4'-P energy: -79.505 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -92.521 flat angles P-C4'-P energy: -65.129 tors. eta vs tors. theta energy: -128.548 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1411.050771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.050771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.649848 (E_RNA) where: Base-Base interactions energy: -982.983 where: short stacking energy: -414.671 Base-Backbone interact. energy: -2.289 local terms energy: -426.378307 where: bonds (distance) C4'-P energy: -82.815 bonds (distance) P-C4' energy: -77.326 flat angles C4'-P-C4' energy: -85.671 flat angles P-C4'-P energy: -57.861 tors. eta vs tors. theta energy: -122.705 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: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1371.694601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.694601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.839770 (E_RNA) where: Base-Base interactions energy: -974.312 where: short stacking energy: -420.236 Base-Backbone interact. energy: -2.198 local terms energy: -396.329093 where: bonds (distance) C4'-P energy: -64.533 bonds (distance) P-C4' energy: -74.116 flat angles C4'-P-C4' energy: -71.974 flat angles P-C4'-P energy: -60.078 tors. eta vs tors. theta energy: -125.628 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1336.282669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.282669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.835844 (E_RNA) where: Base-Base interactions energy: -944.220 where: short stacking energy: -407.464 Base-Backbone interact. energy: -1.262 local terms energy: -391.353874 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -73.314 flat angles C4'-P-C4' energy: -80.381 flat angles P-C4'-P energy: -57.422 tors. eta vs tors. theta energy: -117.991 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: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1316.182182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.182182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.216986 (E_RNA) where: Base-Base interactions energy: -937.132 where: short stacking energy: -386.956 Base-Backbone interact. energy: -1.032 local terms energy: -379.053678 where: bonds (distance) C4'-P energy: -64.508 bonds (distance) P-C4' energy: -77.547 flat angles C4'-P-C4' energy: -89.865 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -104.740 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: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1241.090841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.090841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.659664 (E_RNA) where: Base-Base interactions energy: -860.003 where: short stacking energy: -351.855 Base-Backbone interact. energy: -1.661 local terms energy: -379.995698 where: bonds (distance) C4'-P energy: -78.440 bonds (distance) P-C4' energy: -71.453 flat angles C4'-P-C4' energy: -79.347 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -99.526 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: 463 Temperature: 1.200000 Total energy: -1242.210969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.210969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.756511 (E_RNA) where: Base-Base interactions energy: -876.698 where: short stacking energy: -373.150 Base-Backbone interact. energy: 1.693 local terms energy: -367.751757 where: bonds (distance) C4'-P energy: -64.997 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -77.204 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -114.209 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: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1123.333910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.333910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.113076 (E_RNA) where: Base-Base interactions energy: -809.028 where: short stacking energy: -341.576 Base-Backbone interact. energy: 2.968 local terms energy: -321.052568 where: bonds (distance) C4'-P energy: -68.017 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -76.979 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: 3.779 (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: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1117.295003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.295003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.912961 (E_RNA) where: Base-Base interactions energy: -791.985 where: short stacking energy: -327.729 Base-Backbone interact. energy: -1.886 local terms energy: -324.042019 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -76.777 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -89.049 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: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -946.873887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.873887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.065252 (E_RNA) where: Base-Base interactions energy: -645.473 where: short stacking energy: -263.939 Base-Backbone interact. energy: 1.219 local terms energy: -303.810759 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 1.191 (S_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: 464 Temperature: 0.900000 Total energy: -1445.869575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.869575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.335389 (E_RNA) where: Base-Base interactions energy: -1021.438 where: short stacking energy: -438.850 Base-Backbone interact. energy: -2.301 local terms energy: -422.597022 where: bonds (distance) C4'-P energy: -76.272 bonds (distance) P-C4' energy: -70.829 flat angles C4'-P-C4' energy: -86.484 flat angles P-C4'-P energy: -55.920 tors. eta vs tors. theta energy: -133.093 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: 464 Temperature: 0.950000 Total energy: -1409.900671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.900671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.897053 (E_RNA) where: Base-Base interactions energy: -1005.649 where: short stacking energy: -430.778 Base-Backbone interact. energy: -2.299 local terms energy: -402.949891 where: bonds (distance) C4'-P energy: -78.146 bonds (distance) P-C4' energy: -73.555 flat angles C4'-P-C4' energy: -79.551 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -120.096 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1368.126459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.126459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.101607 (E_RNA) where: Base-Base interactions energy: -969.276 where: short stacking energy: -423.505 Base-Backbone interact. energy: -0.513 local terms energy: -399.312733 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -64.672 flat angles C4'-P-C4' energy: -90.456 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -124.411 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1352.965060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.965060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.894701 (E_RNA) where: Base-Base interactions energy: -960.953 where: short stacking energy: -414.000 Base-Backbone interact. energy: -0.315 local terms energy: -392.626798 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -69.741 flat angles C4'-P-C4' energy: -85.209 flat angles P-C4'-P energy: -53.059 tors. eta vs tors. theta energy: -114.833 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: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1261.867431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.867431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.665602 (E_RNA) where: Base-Base interactions energy: -895.863 where: short stacking energy: -361.302 Base-Backbone interact. energy: 2.112 local terms energy: -368.914086 where: bonds (distance) C4'-P energy: -69.767 bonds (distance) P-C4' energy: -71.878 flat angles C4'-P-C4' energy: -79.655 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -96.622 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: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1250.410828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.410828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.583683 (E_RNA) where: Base-Base interactions energy: -898.168 where: short stacking energy: -372.303 Base-Backbone interact. energy: 0.655 local terms energy: -354.070005 where: bonds (distance) C4'-P energy: -74.733 bonds (distance) P-C4' energy: -62.056 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -99.890 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: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1207.725300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.725300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.031742 (E_RNA) where: Base-Base interactions energy: -859.589 where: short stacking energy: -354.880 Base-Backbone interact. energy: -1.664 local terms energy: -346.778383 where: bonds (distance) C4'-P energy: -74.605 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -71.762 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -97.016 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: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1111.519485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.519485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.059482 (E_RNA) where: Base-Base interactions energy: -769.404 where: short stacking energy: -325.742 Base-Backbone interact. energy: -0.836 local terms energy: -343.819183 where: bonds (distance) C4'-P energy: -70.093 bonds (distance) P-C4' energy: -68.502 flat angles C4'-P-C4' energy: -71.507 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -87.204 Dist. restrs. and SS energy: 2.540 (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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1141.612213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.612213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.945186 (E_RNA) where: Base-Base interactions energy: -814.593 where: short stacking energy: -337.119 Base-Backbone interact. energy: -0.863 local terms energy: -328.488950 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -70.157 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -102.421 Dist. restrs. and SS energy: 2.333 (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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -987.518656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.518656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.362903 (E_RNA) where: Base-Base interactions energy: -709.458 where: short stacking energy: -293.923 Base-Backbone interact. energy: -1.038 local terms energy: -277.867139 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -67.532 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: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1442.046945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.046945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.523944 (E_RNA) where: Base-Base interactions energy: -1007.579 where: short stacking energy: -445.102 Base-Backbone interact. energy: -0.679 local terms energy: -434.265995 where: bonds (distance) C4'-P energy: -80.105 bonds (distance) P-C4' energy: -79.621 flat angles C4'-P-C4' energy: -87.647 flat angles P-C4'-P energy: -58.812 tors. eta vs tors. theta energy: -128.080 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: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1437.026985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.026985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.364079 (E_RNA) where: Base-Base interactions energy: -1013.173 where: short stacking energy: -439.971 Base-Backbone interact. energy: -2.655 local terms energy: -421.535656 where: bonds (distance) C4'-P energy: -69.472 bonds (distance) P-C4' energy: -79.129 flat angles C4'-P-C4' energy: -79.605 flat angles P-C4'-P energy: -63.409 tors. eta vs tors. theta energy: -129.921 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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1390.633852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.633852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.137331 (E_RNA) where: Base-Base interactions energy: -984.831 where: short stacking energy: -439.626 Base-Backbone interact. energy: -0.232 local terms energy: -406.073953 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -65.137 flat angles C4'-P-C4' energy: -88.792 flat angles P-C4'-P energy: -62.833 tors. eta vs tors. theta energy: -130.591 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1346.738572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.738572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.712971 (E_RNA) where: Base-Base interactions energy: -947.015 where: short stacking energy: -394.696 Base-Backbone interact. energy: -1.501 local terms energy: -399.197627 where: bonds (distance) C4'-P energy: -74.343 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -89.036 flat angles P-C4'-P energy: -60.052 tors. eta vs tors. theta energy: -116.731 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1287.688410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.688410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.474410 (E_RNA) where: Base-Base interactions energy: -900.700 where: short stacking energy: -389.968 Base-Backbone interact. energy: -1.722 local terms energy: -386.052381 where: bonds (distance) C4'-P energy: -75.944 bonds (distance) P-C4' energy: -67.940 flat angles C4'-P-C4' energy: -76.758 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -116.045 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1265.669924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.669924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.563324 (E_RNA) where: Base-Base interactions energy: -890.382 where: short stacking energy: -386.927 Base-Backbone interact. energy: -0.741 local terms energy: -375.439767 where: bonds (distance) C4'-P energy: -74.013 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -84.012 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -109.636 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1224.611668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.611668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.425325 (E_RNA) where: Base-Base interactions energy: -869.082 where: short stacking energy: -369.420 Base-Backbone interact. energy: 1.450 local terms energy: -357.792741 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -107.167 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: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1143.351052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.351052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.173155 (E_RNA) where: Base-Base interactions energy: -808.063 where: short stacking energy: -345.943 Base-Backbone interact. energy: -2.451 local terms energy: -337.659053 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -75.539 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -103.457 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1089.918115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.918115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.285522 (E_RNA) where: Base-Base interactions energy: -770.585 where: short stacking energy: -327.093 Base-Backbone interact. energy: -1.904 local terms energy: -319.796815 where: bonds (distance) C4'-P energy: -69.198 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -73.211 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -93.521 Dist. restrs. and SS energy: 2.367 (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: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -991.977679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.977679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.716463 (E_RNA) where: Base-Base interactions energy: -697.193 where: short stacking energy: -298.958 Base-Backbone interact. energy: -0.390 local terms energy: -296.133628 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -78.186 Dist. restrs. and SS energy: 1.739 (S_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: 466 Temperature: 0.900000 Total energy: -1438.306548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.306548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.103631 (E_RNA) where: Base-Base interactions energy: -998.709 where: short stacking energy: -438.083 Base-Backbone interact. energy: -2.372 local terms energy: -438.022039 where: bonds (distance) C4'-P energy: -81.520 bonds (distance) P-C4' energy: -80.063 flat angles C4'-P-C4' energy: -93.928 flat angles P-C4'-P energy: -54.241 tors. eta vs tors. theta energy: -128.271 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: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1421.471292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.471292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.274269 (E_RNA) where: Base-Base interactions energy: -1002.877 where: short stacking energy: -447.117 Base-Backbone interact. energy: -1.542 local terms energy: -417.855238 where: bonds (distance) C4'-P energy: -79.066 bonds (distance) P-C4' energy: -67.140 flat angles C4'-P-C4' energy: -91.528 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -131.422 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1398.714470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.714470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.574884 (E_RNA) where: Base-Base interactions energy: -986.788 where: short stacking energy: -428.507 Base-Backbone interact. energy: -0.891 local terms energy: -411.895902 where: bonds (distance) C4'-P energy: -76.479 bonds (distance) P-C4' energy: -73.926 flat angles C4'-P-C4' energy: -84.339 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -122.115 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1333.729940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.729940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.333432 (E_RNA) where: Base-Base interactions energy: -945.981 where: short stacking energy: -374.695 Base-Backbone interact. energy: -1.451 local terms energy: -386.901496 where: bonds (distance) C4'-P energy: -78.269 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -83.385 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -102.966 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1293.989020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.989020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.451295 (E_RNA) where: Base-Base interactions energy: -921.043 where: short stacking energy: -386.048 Base-Backbone interact. energy: -0.906 local terms energy: -372.502876 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -76.229 flat angles C4'-P-C4' energy: -79.117 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -105.240 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: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1265.763576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.763576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.641777 (E_RNA) where: Base-Base interactions energy: -881.283 where: short stacking energy: -382.652 Base-Backbone interact. energy: -1.277 local terms energy: -384.082054 where: bonds (distance) C4'-P energy: -78.194 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -82.046 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -106.925 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1251.690599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.690599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.044400 (E_RNA) where: Base-Base interactions energy: -888.397 where: short stacking energy: -358.334 Base-Backbone interact. energy: -1.934 local terms energy: -361.713654 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -69.779 flat angles C4'-P-C4' energy: -78.959 flat angles P-C4'-P energy: -49.088 tors. eta vs tors. theta energy: -110.090 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1185.694491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.694491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.217151 (E_RNA) where: Base-Base interactions energy: -840.230 where: short stacking energy: -353.928 Base-Backbone interact. energy: -0.625 local terms energy: -345.362415 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -84.638 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -109.675 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1086.460602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.460602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.005588 (E_RNA) where: Base-Base interactions energy: -776.312 where: short stacking energy: -320.670 Base-Backbone interact. energy: 1.584 local terms energy: -312.277176 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -81.029 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: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -981.613869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.613869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.567875 (E_RNA) where: Base-Base interactions energy: -711.372 where: short stacking energy: -317.572 Base-Backbone interact. energy: -0.796 local terms energy: -275.400024 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -67.861 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -66.677 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: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1437.102733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.102733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.710079 (E_RNA) where: Base-Base interactions energy: -1007.213 where: short stacking energy: -448.996 Base-Backbone interact. energy: -1.215 local terms energy: -429.282084 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -72.625 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -59.284 tors. eta vs tors. theta energy: -129.766 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1408.078359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.078359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.447595 (E_RNA) where: Base-Base interactions energy: -992.293 where: short stacking energy: -430.988 Base-Backbone interact. energy: -1.994 local terms energy: -414.161104 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -74.939 flat angles C4'-P-C4' energy: -88.728 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -125.678 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1380.537804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.537804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.639018 (E_RNA) where: Base-Base interactions energy: -978.928 where: short stacking energy: -420.293 Base-Backbone interact. energy: -2.396 local terms energy: -400.315598 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -79.159 flat angles P-C4'-P energy: -58.940 tors. eta vs tors. theta energy: -126.714 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1343.475623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.475623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.869965 (E_RNA) where: Base-Base interactions energy: -952.210 where: short stacking energy: -398.794 Base-Backbone interact. energy: -1.725 local terms energy: -389.935618 where: bonds (distance) C4'-P energy: -71.037 bonds (distance) P-C4' energy: -73.546 flat angles C4'-P-C4' energy: -88.857 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -115.610 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1304.886149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.886149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.528828 (E_RNA) where: Base-Base interactions energy: -913.709 where: short stacking energy: -384.918 Base-Backbone interact. energy: -1.298 local terms energy: -390.522561 where: bonds (distance) C4'-P energy: -75.076 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -86.524 flat angles P-C4'-P energy: -56.581 tors. eta vs tors. theta energy: -106.970 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1278.287098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.287098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.836892 (E_RNA) where: Base-Base interactions energy: -903.938 where: short stacking energy: -387.907 Base-Backbone interact. energy: 0.010 local terms energy: -374.909223 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -64.674 flat angles C4'-P-C4' energy: -83.756 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -114.864 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: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1220.417702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.417702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.045568 (E_RNA) where: Base-Base interactions energy: -862.609 where: short stacking energy: -372.272 Base-Backbone interact. energy: 1.607 local terms energy: -360.043240 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -68.145 flat angles C4'-P-C4' energy: -73.664 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -112.348 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1190.986603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.986603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.193737 (E_RNA) where: Base-Base interactions energy: -847.136 where: short stacking energy: -355.258 Base-Backbone interact. energy: 7.091 local terms energy: -352.148528 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -68.634 flat angles C4'-P-C4' energy: -82.497 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -100.953 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1136.544235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.544235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.953158 (E_RNA) where: Base-Base interactions energy: -796.844 where: short stacking energy: -329.521 Base-Backbone interact. energy: -2.218 local terms energy: -338.891451 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -76.206 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -97.117 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1007.938428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.938428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.103798 (E_RNA) where: Base-Base interactions energy: -707.443 where: short stacking energy: -283.055 Base-Backbone interact. energy: 2.260 local terms energy: -303.920366 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -73.705 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -67.523 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1439.033135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.033135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.842249 (E_RNA) where: Base-Base interactions energy: -1008.868 where: short stacking energy: -427.980 Base-Backbone interact. energy: -1.601 local terms energy: -429.373240 where: bonds (distance) C4'-P energy: -80.218 bonds (distance) P-C4' energy: -78.110 flat angles C4'-P-C4' energy: -88.626 flat angles P-C4'-P energy: -58.159 tors. eta vs tors. theta energy: -124.259 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1423.166139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.166139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.399431 (E_RNA) where: Base-Base interactions energy: -1004.251 where: short stacking energy: -439.798 Base-Backbone interact. energy: -1.730 local terms energy: -417.419288 where: bonds (distance) C4'-P energy: -71.201 bonds (distance) P-C4' energy: -71.905 flat angles C4'-P-C4' energy: -88.967 flat angles P-C4'-P energy: -58.089 tors. eta vs tors. theta energy: -127.257 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: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1385.360245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.360245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.244094 (E_RNA) where: Base-Base interactions energy: -977.293 where: short stacking energy: -422.686 Base-Backbone interact. energy: -1.462 local terms energy: -407.489270 where: bonds (distance) C4'-P energy: -70.329 bonds (distance) P-C4' energy: -71.076 flat angles C4'-P-C4' energy: -90.342 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -126.518 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1359.393461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.393461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.297428 (E_RNA) where: Base-Base interactions energy: -946.399 where: short stacking energy: -410.191 Base-Backbone interact. energy: -1.549 local terms energy: -412.349037 where: bonds (distance) C4'-P energy: -77.989 bonds (distance) P-C4' energy: -65.131 flat angles C4'-P-C4' energy: -83.839 flat angles P-C4'-P energy: -58.186 tors. eta vs tors. theta energy: -127.204 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1310.761641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.761641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.147206 (E_RNA) where: Base-Base interactions energy: -929.290 where: short stacking energy: -382.839 Base-Backbone interact. energy: -2.007 local terms energy: -380.849605 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -85.140 flat angles P-C4'-P energy: -55.766 tors. eta vs tors. theta energy: -113.363 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: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1263.390552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.390552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.902533 (E_RNA) where: Base-Base interactions energy: -873.942 where: short stacking energy: -362.541 Base-Backbone interact. energy: 0.203 local terms energy: -390.163455 where: bonds (distance) C4'-P energy: -71.836 bonds (distance) P-C4' energy: -80.664 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -51.563 tors. eta vs tors. theta energy: -106.232 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: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1232.879169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.879169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.319844 (E_RNA) where: Base-Base interactions energy: -871.735 where: short stacking energy: -374.699 Base-Backbone interact. energy: -0.957 local terms energy: -360.627992 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -74.106 flat angles P-C4'-P energy: -53.407 tors. eta vs tors. theta energy: -111.154 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: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1167.741902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.741902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.658880 (E_RNA) where: Base-Base interactions energy: -835.926 where: short stacking energy: -337.450 Base-Backbone interact. energy: -0.265 local terms energy: -332.468041 where: bonds (distance) C4'-P energy: -68.921 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -92.080 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: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1083.316897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.316897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.457116 (E_RNA) where: Base-Base interactions energy: -761.432 where: short stacking energy: -311.988 Base-Backbone interact. energy: -1.809 local terms energy: -321.216194 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -71.908 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -73.335 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: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -982.654337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.654337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.418119 (E_RNA) where: Base-Base interactions energy: -703.407 where: short stacking energy: -285.335 Base-Backbone interact. energy: -1.046 local terms energy: -278.964871 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -71.533 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: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1443.782772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.782772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.250179 (E_RNA) where: Base-Base interactions energy: -1026.781 where: short stacking energy: -430.871 Base-Backbone interact. energy: -2.204 local terms energy: -415.265290 where: bonds (distance) C4'-P energy: -74.556 bonds (distance) P-C4' energy: -77.137 flat angles C4'-P-C4' energy: -95.128 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -126.687 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1407.164507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.164507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.522289 (E_RNA) where: Base-Base interactions energy: -1007.269 where: short stacking energy: -429.590 Base-Backbone interact. energy: -1.054 local terms energy: -399.199765 where: bonds (distance) C4'-P energy: -70.605 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -85.193 flat angles P-C4'-P energy: -60.505 tors. eta vs tors. theta energy: -123.002 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: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1386.491624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.491624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.983880 (E_RNA) where: Base-Base interactions energy: -967.975 where: short stacking energy: -415.399 Base-Backbone interact. energy: -2.311 local terms energy: -416.698796 where: bonds (distance) C4'-P energy: -78.542 bonds (distance) P-C4' energy: -74.334 flat angles C4'-P-C4' energy: -84.599 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -121.221 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1338.710318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.710318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.180828 (E_RNA) where: Base-Base interactions energy: -916.444 where: short stacking energy: -405.037 Base-Backbone interact. energy: -1.918 local terms energy: -420.818271 where: bonds (distance) C4'-P energy: -77.201 bonds (distance) P-C4' energy: -85.843 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -116.591 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1343.400861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.400861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.892371 (E_RNA) where: Base-Base interactions energy: -943.431 where: short stacking energy: -389.321 Base-Backbone interact. energy: -2.292 local terms energy: -398.169317 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -78.466 flat angles C4'-P-C4' energy: -89.764 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -111.005 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: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1238.961675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.961675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.450658 (E_RNA) where: Base-Base interactions energy: -889.350 where: short stacking energy: -368.403 Base-Backbone interact. energy: -0.371 local terms energy: -349.730360 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -98.074 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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1239.281759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.281759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.387345 (E_RNA) where: Base-Base interactions energy: -896.854 where: short stacking energy: -392.734 Base-Backbone interact. energy: -0.454 local terms energy: -343.079398 where: bonds (distance) C4'-P energy: -62.888 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -70.471 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -115.726 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1187.582672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.582672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.443542 (E_RNA) where: Base-Base interactions energy: -836.400 where: short stacking energy: -330.397 Base-Backbone interact. energy: -0.507 local terms energy: -351.535786 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -56.380 tors. eta vs tors. theta energy: -101.950 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1112.996425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.996425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.338787 (E_RNA) where: Base-Base interactions energy: -789.073 where: short stacking energy: -319.237 Base-Backbone interact. energy: -1.369 local terms energy: -324.896471 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -94.984 Dist. restrs. and SS energy: 2.342 (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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -987.085965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.085965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.964737 (E_RNA) where: Base-Base interactions energy: -676.857 where: short stacking energy: -272.265 Base-Backbone interact. energy: -0.157 local terms energy: -310.950461 where: bonds (distance) C4'-P energy: -68.069 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -80.890 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1434.264994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.264994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.461939 (E_RNA) where: Base-Base interactions energy: -1006.638 where: short stacking energy: -416.959 Base-Backbone interact. energy: -1.653 local terms energy: -426.170199 where: bonds (distance) C4'-P energy: -79.863 bonds (distance) P-C4' energy: -85.029 flat angles C4'-P-C4' energy: -77.419 flat angles P-C4'-P energy: -62.232 tors. eta vs tors. theta energy: -121.627 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1422.026918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.026918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.921293 (E_RNA) where: Base-Base interactions energy: -996.189 where: short stacking energy: -430.615 Base-Backbone interact. energy: -1.378 local terms energy: -425.353693 where: bonds (distance) C4'-P energy: -73.102 bonds (distance) P-C4' energy: -79.613 flat angles C4'-P-C4' energy: -86.534 flat angles P-C4'-P energy: -54.067 tors. eta vs tors. theta energy: -132.037 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: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1370.648880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.648880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.978452 (E_RNA) where: Base-Base interactions energy: -949.630 where: short stacking energy: -405.622 Base-Backbone interact. energy: -2.420 local terms energy: -418.928389 where: bonds (distance) C4'-P energy: -74.038 bonds (distance) P-C4' energy: -71.558 flat angles C4'-P-C4' energy: -90.919 flat angles P-C4'-P energy: -59.990 tors. eta vs tors. theta energy: -122.423 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: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1341.319462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.319462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.350313 (E_RNA) where: Base-Base interactions energy: -948.116 where: short stacking energy: -407.886 Base-Backbone interact. energy: -1.014 local terms energy: -394.220995 where: bonds (distance) C4'-P energy: -62.602 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -88.287 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -120.158 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1290.113047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.113047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.591646 (E_RNA) where: Base-Base interactions energy: -927.824 where: short stacking energy: -378.218 Base-Backbone interact. energy: -0.221 local terms energy: -362.546295 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -87.664 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -101.897 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: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1245.379214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.379214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.283218 (E_RNA) where: Base-Base interactions energy: -872.958 where: short stacking energy: -361.181 Base-Backbone interact. energy: -1.550 local terms energy: -372.775157 where: bonds (distance) C4'-P energy: -70.307 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -75.742 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -111.583 Dist. restrs. and SS energy: 1.904 (S_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: 470 Temperature: 1.200000 Total energy: -1203.956372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.956372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.618201 (E_RNA) where: Base-Base interactions energy: -842.742 where: short stacking energy: -344.958 Base-Backbone interact. energy: -1.967 local terms energy: -359.909814 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -78.287 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -99.307 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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1218.509606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.509606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.435299 (E_RNA) where: Base-Base interactions energy: -882.513 where: short stacking energy: -364.433 Base-Backbone interact. energy: -1.106 local terms energy: -335.816604 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -45.783 tors. eta vs tors. theta energy: -107.525 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1125.283780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.283780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.528410 (E_RNA) where: Base-Base interactions energy: -806.912 where: short stacking energy: -343.527 Base-Backbone interact. energy: -2.373 local terms energy: -318.244155 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -72.956 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1029.888588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.888588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.990371 (E_RNA) where: Base-Base interactions energy: -720.089 where: short stacking energy: -301.539 Base-Backbone interact. energy: -0.516 local terms energy: -310.384988 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -67.875 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -78.519 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: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1424.202756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.202756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.503444 (E_RNA) where: Base-Base interactions energy: -1014.847 where: short stacking energy: -436.585 Base-Backbone interact. energy: 0.163 local terms energy: -409.819429 where: bonds (distance) C4'-P energy: -66.847 bonds (distance) P-C4' energy: -72.281 flat angles C4'-P-C4' energy: -88.825 flat angles P-C4'-P energy: -55.131 tors. eta vs tors. theta energy: -126.735 Dist. restrs. and SS energy: 0.301 (S_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: 471 Temperature: 0.950000 Total energy: -1434.711674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.711674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.453172 (E_RNA) where: Base-Base interactions energy: -1002.252 where: short stacking energy: -440.238 Base-Backbone interact. energy: -1.756 local terms energy: -431.445574 where: bonds (distance) C4'-P energy: -76.481 bonds (distance) P-C4' energy: -76.815 flat angles C4'-P-C4' energy: -87.409 flat angles P-C4'-P energy: -57.871 tors. eta vs tors. theta energy: -132.868 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: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1366.474943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.474943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.016815 (E_RNA) where: Base-Base interactions energy: -962.977 where: short stacking energy: -407.110 Base-Backbone interact. energy: -0.976 local terms energy: -403.063823 where: bonds (distance) C4'-P energy: -63.446 bonds (distance) P-C4' energy: -82.125 flat angles C4'-P-C4' energy: -84.911 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -121.082 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1344.901348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.901348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.810766 (E_RNA) where: Base-Base interactions energy: -950.178 where: short stacking energy: -416.761 Base-Backbone interact. energy: 3.672 local terms energy: -399.304508 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -68.394 flat angles C4'-P-C4' energy: -87.024 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -128.479 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: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1319.551880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.551880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.376476 (E_RNA) where: Base-Base interactions energy: -943.068 where: short stacking energy: -380.530 Base-Backbone interact. energy: -0.282 local terms energy: -377.026521 where: bonds (distance) C4'-P energy: -72.887 bonds (distance) P-C4' energy: -66.089 flat angles C4'-P-C4' energy: -80.841 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -104.284 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: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1285.507774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.507774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.507357 (E_RNA) where: Base-Base interactions energy: -896.160 where: short stacking energy: -367.658 Base-Backbone interact. energy: -0.785 local terms energy: -389.562408 where: bonds (distance) C4'-P energy: -61.713 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -92.972 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -112.483 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1197.062386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.062386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.635220 (E_RNA) where: Base-Base interactions energy: -833.011 where: short stacking energy: -322.370 Base-Backbone interact. energy: 0.961 local terms energy: -365.585969 where: bonds (distance) C4'-P energy: -72.690 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -82.637 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -95.361 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1210.848030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.848030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.765125 (E_RNA) where: Base-Base interactions energy: -855.781 where: short stacking energy: -367.854 Base-Backbone interact. energy: -0.753 local terms energy: -355.230287 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -77.171 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -115.597 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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1093.425326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.425326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.232635 (E_RNA) where: Base-Base interactions energy: -778.316 where: short stacking energy: -305.008 Base-Backbone interact. energy: -3.467 local terms energy: -312.449513 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -80.188 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: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1023.372504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.372504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.523709 (E_RNA) where: Base-Base interactions energy: -727.460 where: short stacking energy: -293.151 Base-Backbone interact. energy: -1.199 local terms energy: -295.864435 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -75.026 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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1448.661700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.661700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.381477 (E_RNA) where: Base-Base interactions energy: -1020.382 where: short stacking energy: -422.996 Base-Backbone interact. energy: -3.074 local terms energy: -425.925427 where: bonds (distance) C4'-P energy: -77.036 bonds (distance) P-C4' energy: -75.893 flat angles C4'-P-C4' energy: -86.540 flat angles P-C4'-P energy: -56.850 tors. eta vs tors. theta energy: -129.606 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: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1425.436781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.436781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.994633 (E_RNA) where: Base-Base interactions energy: -995.752 where: short stacking energy: -428.613 Base-Backbone interact. energy: -0.687 local terms energy: -429.555419 where: bonds (distance) C4'-P energy: -77.065 bonds (distance) P-C4' energy: -73.389 flat angles C4'-P-C4' energy: -88.523 flat angles P-C4'-P energy: -60.018 tors. eta vs tors. theta energy: -130.560 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1379.975078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.975078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.663073 (E_RNA) where: Base-Base interactions energy: -964.006 where: short stacking energy: -416.338 Base-Backbone interact. energy: -1.068 local terms energy: -415.589142 where: bonds (distance) C4'-P energy: -67.888 bonds (distance) P-C4' energy: -75.668 flat angles C4'-P-C4' energy: -94.134 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -115.480 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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1370.213271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.213271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.711396 (E_RNA) where: Base-Base interactions energy: -985.281 where: short stacking energy: -422.631 Base-Backbone interact. energy: -1.436 local terms energy: -383.994716 where: bonds (distance) C4'-P energy: -61.270 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -86.543 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -118.314 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1307.641396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.641396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.780289 (E_RNA) where: Base-Base interactions energy: -926.775 where: short stacking energy: -387.538 Base-Backbone interact. energy: 2.597 local terms energy: -383.602136 where: bonds (distance) C4'-P energy: -78.513 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -113.133 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1282.623396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.623396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.058728 (E_RNA) where: Base-Base interactions energy: -912.937 where: short stacking energy: -359.413 Base-Backbone interact. energy: -0.983 local terms energy: -369.138546 where: bonds (distance) C4'-P energy: -68.796 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -60.032 tors. eta vs tors. theta energy: -110.585 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: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1220.461292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.461292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.526825 (E_RNA) where: Base-Base interactions energy: -852.235 where: short stacking energy: -366.295 Base-Backbone interact. energy: 3.067 local terms energy: -372.359049 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -82.515 flat angles P-C4'-P energy: -58.364 tors. eta vs tors. theta energy: -100.094 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1185.147542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.147542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.383940 (E_RNA) where: Base-Base interactions energy: -835.137 where: short stacking energy: -344.768 Base-Backbone interact. energy: -0.507 local terms energy: -350.739355 where: bonds (distance) C4'-P energy: -70.614 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -98.761 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1104.922334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.922334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.148440 (E_RNA) where: Base-Base interactions energy: -787.895 where: short stacking energy: -339.372 Base-Backbone interact. energy: 6.161 local terms energy: -331.413847 where: bonds (distance) C4'-P energy: -67.910 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -68.026 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -96.183 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -988.017007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.017007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.914981 (E_RNA) where: Base-Base interactions energy: -713.927 where: short stacking energy: -280.872 Base-Backbone interact. energy: -1.949 local terms energy: -273.039081 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -69.287 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1449.435997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.435997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.469217 (E_RNA) where: Base-Base interactions energy: -1016.057 where: short stacking energy: -434.948 Base-Backbone interact. energy: -4.146 local terms energy: -430.266096 where: bonds (distance) C4'-P energy: -77.362 bonds (distance) P-C4' energy: -77.314 flat angles C4'-P-C4' energy: -86.629 flat angles P-C4'-P energy: -64.764 tors. eta vs tors. theta energy: -124.198 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1411.444488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.444488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.321950 (E_RNA) where: Base-Base interactions energy: -969.685 where: short stacking energy: -415.285 Base-Backbone interact. energy: -0.561 local terms energy: -442.075122 where: bonds (distance) C4'-P energy: -72.338 bonds (distance) P-C4' energy: -83.786 flat angles C4'-P-C4' energy: -91.810 flat angles P-C4'-P energy: -65.080 tors. eta vs tors. theta energy: -129.062 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: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1363.099287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.099287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.698763 (E_RNA) where: Base-Base interactions energy: -958.833 where: short stacking energy: -423.886 Base-Backbone interact. energy: 0.256 local terms energy: -406.121991 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -75.944 flat angles C4'-P-C4' energy: -87.574 flat angles P-C4'-P energy: -56.013 tors. eta vs tors. theta energy: -118.397 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: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1349.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.829270 (E_RNA) where: Base-Base interactions energy: -959.955 where: short stacking energy: -415.562 Base-Backbone interact. energy: -1.253 local terms energy: -389.620661 where: bonds (distance) C4'-P energy: -75.297 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -126.785 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1327.422629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.422629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.821010 (E_RNA) where: Base-Base interactions energy: -947.681 where: short stacking energy: -393.802 Base-Backbone interact. energy: -0.858 local terms energy: -379.281201 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -69.757 flat angles C4'-P-C4' energy: -81.269 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -118.702 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: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1259.769429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.769429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.706291 (E_RNA) where: Base-Base interactions energy: -917.825 where: short stacking energy: -372.700 Base-Backbone interact. energy: -0.297 local terms energy: -342.584693 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -73.999 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -101.404 Dist. restrs. and SS energy: 0.937 (S_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: 473 Temperature: 1.200000 Total energy: -1250.102805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.102805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.899345 (E_RNA) where: Base-Base interactions energy: -896.489 where: short stacking energy: -364.112 Base-Backbone interact. energy: 2.309 local terms energy: -356.719850 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -89.525 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -105.870 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: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1200.637496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.637496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.666098 (E_RNA) where: Base-Base interactions energy: -853.687 where: short stacking energy: -368.748 Base-Backbone interact. energy: 1.616 local terms energy: -349.594817 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -85.030 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -106.415 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1117.659576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.659576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.361203 (E_RNA) where: Base-Base interactions energy: -785.436 where: short stacking energy: -317.484 Base-Backbone interact. energy: -0.779 local terms energy: -333.146747 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -78.519 flat angles C4'-P-C4' energy: -71.504 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -84.083 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1022.813152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.813152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.254166 (E_RNA) where: Base-Base interactions energy: -707.230 where: short stacking energy: -284.028 Base-Backbone interact. energy: -0.962 local terms energy: -316.062496 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -71.805 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: 1.441 (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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1444.969361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.969361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.359756 (E_RNA) where: Base-Base interactions energy: -1018.733 where: short stacking energy: -438.702 Base-Backbone interact. energy: 1.445 local terms energy: -428.072410 where: bonds (distance) C4'-P energy: -72.670 bonds (distance) P-C4' energy: -76.784 flat angles C4'-P-C4' energy: -92.084 flat angles P-C4'-P energy: -63.929 tors. eta vs tors. theta energy: -122.606 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1420.411040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.411040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.939950 (E_RNA) where: Base-Base interactions energy: -1006.471 where: short stacking energy: -423.909 Base-Backbone interact. energy: 1.968 local terms energy: -416.437133 where: bonds (distance) C4'-P energy: -75.010 bonds (distance) P-C4' energy: -73.505 flat angles C4'-P-C4' energy: -85.417 flat angles P-C4'-P energy: -63.541 tors. eta vs tors. theta energy: -118.963 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1378.403643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.403643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.981677 (E_RNA) where: Base-Base interactions energy: -962.051 where: short stacking energy: -418.131 Base-Backbone interact. energy: -2.557 local terms energy: -414.372839 where: bonds (distance) C4'-P energy: -72.809 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -81.258 flat angles P-C4'-P energy: -59.990 tors. eta vs tors. theta energy: -117.163 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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1336.608272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.608272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.074312 (E_RNA) where: Base-Base interactions energy: -958.077 where: short stacking energy: -417.772 Base-Backbone interact. energy: 2.757 local terms energy: -383.754222 where: bonds (distance) C4'-P energy: -65.468 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -84.265 flat angles P-C4'-P energy: -54.802 tors. eta vs tors. theta energy: -120.475 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1309.580057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.580057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.335958 (E_RNA) where: Base-Base interactions energy: -925.116 where: short stacking energy: -402.947 Base-Backbone interact. energy: -1.535 local terms energy: -383.684438 where: bonds (distance) C4'-P energy: -74.772 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -79.404 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -124.254 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: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1249.522187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.522187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.122156 (E_RNA) where: Base-Base interactions energy: -870.554 where: short stacking energy: -376.388 Base-Backbone interact. energy: -1.012 local terms energy: -378.556007 where: bonds (distance) C4'-P energy: -68.233 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -54.701 tors. eta vs tors. theta energy: -104.636 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1226.153158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.153158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.592367 (E_RNA) where: Base-Base interactions energy: -860.868 where: short stacking energy: -372.038 Base-Backbone interact. energy: 0.122 local terms energy: -366.845766 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -69.241 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -51.042 tors. eta vs tors. theta energy: -105.007 Dist. restrs. and SS energy: 1.439 (S_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: 474 Temperature: 1.250000 Total energy: -1196.147882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.147882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.821234 (E_RNA) where: Base-Base interactions energy: -849.289 where: short stacking energy: -346.195 Base-Backbone interact. energy: -1.289 local terms energy: -346.242623 where: bonds (distance) C4'-P energy: -66.478 bonds (distance) P-C4' energy: -70.806 flat angles C4'-P-C4' energy: -73.220 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -97.546 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: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1096.217336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.217336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.683573 (E_RNA) where: Base-Base interactions energy: -797.901 where: short stacking energy: -330.841 Base-Backbone interact. energy: -1.397 local terms energy: -298.385777 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -65.666 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -92.610 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -971.657558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.657558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.156499 (E_RNA) where: Base-Base interactions energy: -682.599 where: short stacking energy: -280.008 Base-Backbone interact. energy: -1.055 local terms energy: -289.502669 where: bonds (distance) C4'-P energy: -65.896 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: 1.499 (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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1436.996792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.996792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.235887 (E_RNA) where: Base-Base interactions energy: -1005.947 where: short stacking energy: -439.261 Base-Backbone interact. energy: -0.773 local terms energy: -430.516536 where: bonds (distance) C4'-P energy: -69.608 bonds (distance) P-C4' energy: -75.014 flat angles C4'-P-C4' energy: -97.566 flat angles P-C4'-P energy: -56.520 tors. eta vs tors. theta energy: -131.808 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1412.223348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.223348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.388494 (E_RNA) where: Base-Base interactions energy: -996.666 where: short stacking energy: -422.952 Base-Backbone interact. energy: -2.556 local terms energy: -413.167032 where: bonds (distance) C4'-P energy: -75.737 bonds (distance) P-C4' energy: -79.725 flat angles C4'-P-C4' energy: -79.088 flat angles P-C4'-P energy: -56.611 tors. eta vs tors. theta energy: -122.006 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1379.150374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.150374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.661531 (E_RNA) where: Base-Base interactions energy: -956.468 where: short stacking energy: -409.894 Base-Backbone interact. energy: -2.342 local terms energy: -420.852211 where: bonds (distance) C4'-P energy: -74.492 bonds (distance) P-C4' energy: -77.072 flat angles C4'-P-C4' energy: -88.212 flat angles P-C4'-P energy: -61.560 tors. eta vs tors. theta energy: -119.516 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: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1354.768561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.768561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.146825 (E_RNA) where: Base-Base interactions energy: -969.003 where: short stacking energy: -405.031 Base-Backbone interact. energy: -1.778 local terms energy: -384.366450 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -76.773 flat angles C4'-P-C4' energy: -75.905 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -120.494 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1312.833286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.833286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.430752 (E_RNA) where: Base-Base interactions energy: -924.448 where: short stacking energy: -387.527 Base-Backbone interact. energy: -1.402 local terms energy: -387.580934 where: bonds (distance) C4'-P energy: -67.648 bonds (distance) P-C4' energy: -72.940 flat angles C4'-P-C4' energy: -82.808 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -117.099 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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1261.587724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.587724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.703281 (E_RNA) where: Base-Base interactions energy: -902.265 where: short stacking energy: -391.012 Base-Backbone interact. energy: -0.952 local terms energy: -358.486529 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -82.515 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -115.542 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: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1188.330291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.330291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.320072 (E_RNA) where: Base-Base interactions energy: -847.337 where: short stacking energy: -335.264 Base-Backbone interact. energy: -0.440 local terms energy: -341.543532 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -66.189 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -100.792 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1210.801489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.801489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.757891 (E_RNA) where: Base-Base interactions energy: -862.141 where: short stacking energy: -365.922 Base-Backbone interact. energy: -1.110 local terms energy: -348.506817 where: bonds (distance) C4'-P energy: -69.578 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -76.489 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -103.108 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: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1109.455982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.455982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.049580 (E_RNA) where: Base-Base interactions energy: -808.071 where: short stacking energy: -339.888 Base-Backbone interact. energy: -1.541 local terms energy: -301.437738 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -89.700 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: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -990.770497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.770497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.245637 (E_RNA) where: Base-Base interactions energy: -711.263 where: short stacking energy: -294.908 Base-Backbone interact. energy: 1.215 local terms energy: -283.197501 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 2.475 (S_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: 476 Temperature: 0.900000 Total energy: -1417.996366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.996366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.244110 (E_RNA) where: Base-Base interactions energy: -1007.042 where: short stacking energy: -422.656 Base-Backbone interact. energy: -1.064 local terms energy: -410.138549 where: bonds (distance) C4'-P energy: -73.104 bonds (distance) P-C4' energy: -74.754 flat angles C4'-P-C4' energy: -90.490 flat angles P-C4'-P energy: -56.987 tors. eta vs tors. theta energy: -114.803 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1419.058557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.058557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.608431 (E_RNA) where: Base-Base interactions energy: -1009.749 where: short stacking energy: -430.852 Base-Backbone interact. energy: -2.787 local terms energy: -407.072311 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -72.800 flat angles C4'-P-C4' energy: -83.625 flat angles P-C4'-P energy: -58.398 tors. eta vs tors. theta energy: -127.636 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1384.630912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.630912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.375700 (E_RNA) where: Base-Base interactions energy: -976.177 where: short stacking energy: -428.859 Base-Backbone interact. energy: -1.853 local terms energy: -407.346205 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -71.576 flat angles C4'-P-C4' energy: -80.978 flat angles P-C4'-P energy: -62.121 tors. eta vs tors. theta energy: -118.969 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1359.499960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.499960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.102984 (E_RNA) where: Base-Base interactions energy: -946.935 where: short stacking energy: -422.461 Base-Backbone interact. energy: 0.120 local terms energy: -413.288077 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -90.495 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -131.636 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: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1324.271359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.271359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.996171 (E_RNA) where: Base-Base interactions energy: -958.826 where: short stacking energy: -413.130 Base-Backbone interact. energy: -1.848 local terms energy: -364.321373 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -70.093 flat angles C4'-P-C4' energy: -78.761 flat angles P-C4'-P energy: -49.575 tors. eta vs tors. theta energy: -118.593 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: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1313.965608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.965608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.131407 (E_RNA) where: Base-Base interactions energy: -915.720 where: short stacking energy: -382.836 Base-Backbone interact. energy: -2.317 local terms energy: -397.094017 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -74.234 flat angles C4'-P-C4' energy: -84.256 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -112.408 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1223.080542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.080542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.364612 (E_RNA) where: Base-Base interactions energy: -862.604 where: short stacking energy: -371.057 Base-Backbone interact. energy: 0.758 local terms energy: -362.518684 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -85.217 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -112.750 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1171.068920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.068920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.134371 (E_RNA) where: Base-Base interactions energy: -823.541 where: short stacking energy: -348.076 Base-Backbone interact. energy: 2.223 local terms energy: -350.815832 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -70.830 flat angles C4'-P-C4' energy: -73.315 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -97.397 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1098.575958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.575958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.262249 (E_RNA) where: Base-Base interactions energy: -790.351 where: short stacking energy: -318.488 Base-Backbone interact. energy: -0.805 local terms energy: -313.106153 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -53.449 tors. eta vs tors. theta energy: -88.991 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1017.896123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.896123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.377624 (E_RNA) where: Base-Base interactions energy: -727.166 where: short stacking energy: -301.120 Base-Backbone interact. energy: -1.971 local terms energy: -290.241375 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -75.607 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1435.839762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.839762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.279165 (E_RNA) where: Base-Base interactions energy: -1000.586 where: short stacking energy: -418.874 Base-Backbone interact. energy: -2.773 local terms energy: -432.920323 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -85.123 flat angles C4'-P-C4' energy: -89.331 flat angles P-C4'-P energy: -64.332 tors. eta vs tors. theta energy: -121.282 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1395.852143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.852143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.587199 (E_RNA) where: Base-Base interactions energy: -977.060 where: short stacking energy: -442.289 Base-Backbone interact. energy: -2.141 local terms energy: -417.385682 where: bonds (distance) C4'-P energy: -67.478 bonds (distance) P-C4' energy: -79.049 flat angles C4'-P-C4' energy: -91.895 flat angles P-C4'-P energy: -53.670 tors. eta vs tors. theta energy: -125.293 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1394.882210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.882210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.461061 (E_RNA) where: Base-Base interactions energy: -990.298 where: short stacking energy: -432.885 Base-Backbone interact. energy: -1.423 local terms energy: -403.739561 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -74.608 flat angles C4'-P-C4' energy: -82.919 flat angles P-C4'-P energy: -58.119 tors. eta vs tors. theta energy: -128.723 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: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1343.542005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.542005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.887140 (E_RNA) where: Base-Base interactions energy: -956.977 where: short stacking energy: -396.455 Base-Backbone interact. energy: -0.958 local terms energy: -385.951674 where: bonds (distance) C4'-P energy: -72.367 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -85.008 flat angles P-C4'-P energy: -54.432 tors. eta vs tors. theta energy: -108.698 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: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1323.191556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.191556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.478044 (E_RNA) where: Base-Base interactions energy: -943.862 where: short stacking energy: -387.991 Base-Backbone interact. energy: -2.300 local terms energy: -378.315767 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -66.354 flat angles C4'-P-C4' energy: -86.197 flat angles P-C4'-P energy: -52.424 tors. eta vs tors. theta energy: -119.496 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: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1280.891597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.891597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.509976 (E_RNA) where: Base-Base interactions energy: -897.992 where: short stacking energy: -374.124 Base-Backbone interact. energy: -0.660 local terms energy: -382.858032 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -78.052 flat angles C4'-P-C4' energy: -83.896 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -106.698 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: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1213.709390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.709390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.843200 (E_RNA) where: Base-Base interactions energy: -877.241 where: short stacking energy: -371.021 Base-Backbone interact. energy: -0.770 local terms energy: -336.832156 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -63.984 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -109.077 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1199.216570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.216570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.469777 (E_RNA) where: Base-Base interactions energy: -843.988 where: short stacking energy: -358.149 Base-Backbone interact. energy: -2.418 local terms energy: -353.064742 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -73.379 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -103.690 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1110.836299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.836299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.599682 (E_RNA) where: Base-Base interactions energy: -806.425 where: short stacking energy: -336.736 Base-Backbone interact. energy: 1.483 local terms energy: -306.657427 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -79.261 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: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1010.554590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.554590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.242296 (E_RNA) where: Base-Base interactions energy: -716.403 where: short stacking energy: -288.111 Base-Backbone interact. energy: 0.316 local terms energy: -296.154985 where: bonds (distance) C4'-P energy: -60.949 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: 1.688 (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: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1435.293736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.293736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.756181 (E_RNA) where: Base-Base interactions energy: -1013.466 where: short stacking energy: -424.935 Base-Backbone interact. energy: -0.909 local terms energy: -421.381466 where: bonds (distance) C4'-P energy: -72.672 bonds (distance) P-C4' energy: -77.717 flat angles C4'-P-C4' energy: -91.140 flat angles P-C4'-P energy: -56.935 tors. eta vs tors. theta energy: -122.917 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: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1392.628685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.628685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.817531 (E_RNA) where: Base-Base interactions energy: -972.900 where: short stacking energy: -409.643 Base-Backbone interact. energy: -2.466 local terms energy: -417.451562 where: bonds (distance) C4'-P energy: -77.357 bonds (distance) P-C4' energy: -75.707 flat angles C4'-P-C4' energy: -82.170 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -123.738 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1397.200080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.200080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.454026 (E_RNA) where: Base-Base interactions energy: -991.076 where: short stacking energy: -433.424 Base-Backbone interact. energy: -0.450 local terms energy: -405.928178 where: bonds (distance) C4'-P energy: -59.734 bonds (distance) P-C4' energy: -68.891 flat angles C4'-P-C4' energy: -87.516 flat angles P-C4'-P energy: -61.156 tors. eta vs tors. theta energy: -128.632 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1325.563968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.563968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.432542 (E_RNA) where: Base-Base interactions energy: -921.790 where: short stacking energy: -398.148 Base-Backbone interact. energy: 1.091 local terms energy: -405.732828 where: bonds (distance) C4'-P energy: -77.261 bonds (distance) P-C4' energy: -77.521 flat angles C4'-P-C4' energy: -81.012 flat angles P-C4'-P energy: -48.757 tors. eta vs tors. theta energy: -121.182 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1331.223998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.223998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.941901 (E_RNA) where: Base-Base interactions energy: -946.120 where: short stacking energy: -397.968 Base-Backbone interact. energy: 0.997 local terms energy: -386.818853 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -69.891 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -58.401 tors. eta vs tors. theta energy: -122.490 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: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1309.080751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.080751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.465522 (E_RNA) where: Base-Base interactions energy: -923.696 where: short stacking energy: -391.305 Base-Backbone interact. energy: -0.913 local terms energy: -385.856616 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -84.947 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -118.007 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1222.912938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.912938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.602894 (E_RNA) where: Base-Base interactions energy: -870.098 where: short stacking energy: -362.140 Base-Backbone interact. energy: -2.870 local terms energy: -350.634499 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -62.083 flat angles C4'-P-C4' energy: -71.429 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -103.142 Dist. restrs. and SS energy: 0.690 (S_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: 478 Temperature: 1.250000 Total energy: -1192.216818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.216818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.231587 (E_RNA) where: Base-Base interactions energy: -843.703 where: short stacking energy: -360.922 Base-Backbone interact. energy: -0.282 local terms energy: -349.245794 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -81.834 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -100.787 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1091.803631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.803631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.703834 (E_RNA) where: Base-Base interactions energy: -781.173 where: short stacking energy: -319.155 Base-Backbone interact. energy: -0.567 local terms energy: -310.964168 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -84.653 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: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -985.519645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.519645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.811797 (E_RNA) where: Base-Base interactions energy: -680.815 where: short stacking energy: -287.183 Base-Backbone interact. energy: -0.537 local terms energy: -305.460182 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -61.494 flat angles C4'-P-C4' energy: -69.515 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -73.296 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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1427.524986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.524986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.077438 (E_RNA) where: Base-Base interactions energy: -1012.872 where: short stacking energy: -422.487 Base-Backbone interact. energy: 1.117 local terms energy: -416.323171 where: bonds (distance) C4'-P energy: -73.699 bonds (distance) P-C4' energy: -81.317 flat angles C4'-P-C4' energy: -84.336 flat angles P-C4'-P energy: -54.728 tors. eta vs tors. theta energy: -122.243 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: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1424.312720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.312720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.739104 (E_RNA) where: Base-Base interactions energy: -1021.424 where: short stacking energy: -433.113 Base-Backbone interact. energy: -0.518 local terms energy: -402.797177 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -68.818 flat angles C4'-P-C4' energy: -83.727 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -122.034 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1370.413086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.413086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.710577 (E_RNA) where: Base-Base interactions energy: -965.951 where: short stacking energy: -430.455 Base-Backbone interact. energy: 1.223 local terms energy: -405.983036 where: bonds (distance) C4'-P energy: -71.335 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -84.223 flat angles P-C4'-P energy: -50.897 tors. eta vs tors. theta energy: -131.101 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: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1363.900251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.900251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.405187 (E_RNA) where: Base-Base interactions energy: -953.263 where: short stacking energy: -407.773 Base-Backbone interact. energy: 1.069 local terms energy: -412.211074 where: bonds (distance) C4'-P energy: -71.463 bonds (distance) P-C4' energy: -84.180 flat angles C4'-P-C4' energy: -87.307 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -116.360 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: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1318.479311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.479311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.774000 (E_RNA) where: Base-Base interactions energy: -936.442 where: short stacking energy: -388.550 Base-Backbone interact. energy: -2.186 local terms energy: -381.146688 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -82.325 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -107.139 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: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1286.377528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.377528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.590327 (E_RNA) where: Base-Base interactions energy: -911.576 where: short stacking energy: -386.817 Base-Backbone interact. energy: -2.393 local terms energy: -373.621747 where: bonds (distance) C4'-P energy: -66.418 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -80.866 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -119.466 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1231.256193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.256193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.457112 (E_RNA) where: Base-Base interactions energy: -880.505 where: short stacking energy: -355.945 Base-Backbone interact. energy: -1.265 local terms energy: -349.687490 where: bonds (distance) C4'-P energy: -63.807 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -81.549 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -106.081 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1200.616523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.616523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.080680 (E_RNA) where: Base-Base interactions energy: -866.639 where: short stacking energy: -373.809 Base-Backbone interact. energy: -0.729 local terms energy: -333.711983 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -73.840 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -105.114 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: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1106.359001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.359001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.431302 (E_RNA) where: Base-Base interactions energy: -789.755 where: short stacking energy: -313.068 Base-Backbone interact. energy: -1.568 local terms energy: -316.108256 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -70.963 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -85.215 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: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1063.397261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.397261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.991975 (E_RNA) where: Base-Base interactions energy: -736.518 where: short stacking energy: -306.668 Base-Backbone interact. energy: -1.430 local terms energy: -327.044349 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -83.289 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -82.744 Dist. restrs. and SS energy: 1.595 (S_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: 480 Temperature: 0.900000 Total energy: -1443.699844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.699844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.168710 (E_RNA) where: Base-Base interactions energy: -1022.216 where: short stacking energy: -428.465 Base-Backbone interact. energy: -2.642 local terms energy: -419.310995 where: bonds (distance) C4'-P energy: -68.795 bonds (distance) P-C4' energy: -73.710 flat angles C4'-P-C4' energy: -84.330 flat angles P-C4'-P energy: -65.894 tors. eta vs tors. theta energy: -126.582 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: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1393.026635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.026635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.172565 (E_RNA) where: Base-Base interactions energy: -976.065 where: short stacking energy: -424.255 Base-Backbone interact. energy: -2.038 local terms energy: -415.068892 where: bonds (distance) C4'-P energy: -79.239 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -88.393 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -121.231 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: 480 Temperature: 1.000000 Total energy: -1377.383287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.383287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.207251 (E_RNA) where: Base-Base interactions energy: -981.708 where: short stacking energy: -419.483 Base-Backbone interact. energy: -1.646 local terms energy: -394.853215 where: bonds (distance) C4'-P energy: -70.343 bonds (distance) P-C4' energy: -73.345 flat angles C4'-P-C4' energy: -82.426 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -118.222 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1340.590448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.590448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.896045 (E_RNA) where: Base-Base interactions energy: -959.162 where: short stacking energy: -406.064 Base-Backbone interact. energy: -0.533 local terms energy: -381.201533 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -66.495 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -124.148 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1300.092912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.092912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.297847 (E_RNA) where: Base-Base interactions energy: -923.190 where: short stacking energy: -384.274 Base-Backbone interact. energy: -1.248 local terms energy: -375.859657 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -88.976 flat angles P-C4'-P energy: -59.223 tors. eta vs tors. theta energy: -106.147 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: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1301.908783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.908783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.667380 (E_RNA) where: Base-Base interactions energy: -925.821 where: short stacking energy: -386.949 Base-Backbone interact. energy: 0.375 local terms energy: -377.221372 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -72.777 flat angles C4'-P-C4' energy: -77.043 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -115.166 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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1229.441478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.441478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.768377 (E_RNA) where: Base-Base interactions energy: -864.661 where: short stacking energy: -360.963 Base-Backbone interact. energy: -0.682 local terms energy: -364.425091 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -72.183 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -109.600 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: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1194.937242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.937242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.704729 (E_RNA) where: Base-Base interactions energy: -828.549 where: short stacking energy: -343.516 Base-Backbone interact. energy: -0.780 local terms energy: -366.375258 where: bonds (distance) C4'-P energy: -65.571 bonds (distance) P-C4' energy: -69.432 flat angles C4'-P-C4' energy: -77.806 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -105.822 Dist. restrs. and SS energy: 0.767 (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: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1118.720322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.720322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.077141 (E_RNA) where: Base-Base interactions energy: -788.568 where: short stacking energy: -327.681 Base-Backbone interact. energy: 0.062 local terms energy: -331.570481 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -55.024 tors. eta vs tors. theta energy: -93.374 Dist. restrs. and SS energy: 1.357 (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: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1057.910868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.910868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.695865 (E_RNA) where: Base-Base interactions energy: -763.451 where: short stacking energy: -318.672 Base-Backbone interact. energy: -2.490 local terms energy: -292.754652 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -85.192 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1441.150223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.150223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.299364 (E_RNA) where: Base-Base interactions energy: -1023.933 where: short stacking energy: -431.585 Base-Backbone interact. energy: -1.704 local terms energy: -415.661992 where: bonds (distance) C4'-P energy: -77.753 bonds (distance) P-C4' energy: -68.244 flat angles C4'-P-C4' energy: -83.430 flat angles P-C4'-P energy: -60.279 tors. eta vs tors. theta energy: -125.955 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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1404.088848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.088848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.830058 (E_RNA) where: Base-Base interactions energy: -961.970 where: short stacking energy: -413.297 Base-Backbone interact. energy: 4.128 local terms energy: -446.987944 where: bonds (distance) C4'-P energy: -89.590 bonds (distance) P-C4' energy: -85.367 flat angles C4'-P-C4' energy: -87.064 flat angles P-C4'-P energy: -63.152 tors. eta vs tors. theta energy: -121.816 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: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1356.317458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.317458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.593285 (E_RNA) where: Base-Base interactions energy: -957.220 where: short stacking energy: -416.689 Base-Backbone interact. energy: -1.840 local terms energy: -398.532854 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -73.822 flat angles C4'-P-C4' energy: -89.749 flat angles P-C4'-P energy: -50.269 tors. eta vs tors. theta energy: -120.022 Dist. restrs. and SS energy: 1.276 (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: 481 Temperature: 1.050000 Total energy: -1354.297924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.297924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.078654 (E_RNA) where: Base-Base interactions energy: -945.235 where: short stacking energy: -418.680 Base-Backbone interact. energy: -0.933 local terms energy: -408.910426 where: bonds (distance) C4'-P energy: -73.732 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -82.097 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -122.220 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1308.999999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.999999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.465646 (E_RNA) where: Base-Base interactions energy: -943.489 where: short stacking energy: -408.623 Base-Backbone interact. energy: 1.575 local terms energy: -368.552127 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -82.782 flat angles P-C4'-P energy: -59.828 tors. eta vs tors. theta energy: -116.703 Dist. restrs. and SS energy: 1.466 (S_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: -1262.182919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.182919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.140936 (E_RNA) where: Base-Base interactions energy: -893.930 where: short stacking energy: -388.681 Base-Backbone interact. energy: -0.937 local terms energy: -368.273292 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -82.015 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -110.715 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: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1207.914476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.914476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.747939 (E_RNA) where: Base-Base interactions energy: -852.073 where: short stacking energy: -355.801 Base-Backbone interact. energy: -1.801 local terms energy: -354.873085 where: bonds (distance) C4'-P energy: -64.242 bonds (distance) P-C4' energy: -61.422 flat angles C4'-P-C4' energy: -82.280 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -102.059 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: 481 Temperature: 1.250000 Total energy: -1111.831033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.831033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.669429 (E_RNA) where: Base-Base interactions energy: -776.422 where: short stacking energy: -324.024 Base-Backbone interact. energy: -0.435 local terms energy: -335.812287 where: bonds (distance) C4'-P energy: -61.661 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -74.435 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -93.861 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: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1131.878465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.878465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.063125 (E_RNA) where: Base-Base interactions energy: -825.907 where: short stacking energy: -344.160 Base-Backbone interact. energy: -0.567 local terms energy: -306.588839 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -70.240 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -92.510 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: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1015.453912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.453912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.162651 (E_RNA) where: Base-Base interactions energy: -735.273 where: short stacking energy: -298.700 Base-Backbone interact. energy: -0.830 local terms energy: -281.060229 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -73.641 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1428.544098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.544098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.638984 (E_RNA) where: Base-Base interactions energy: -1016.160 where: short stacking energy: -437.040 Base-Backbone interact. energy: 1.287 local terms energy: -413.766484 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -76.780 flat angles C4'-P-C4' energy: -84.177 flat angles P-C4'-P energy: -59.551 tors. eta vs tors. theta energy: -126.127 Dist. restrs. and SS energy: 0.095 (S_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: 482 Temperature: 0.950000 Total energy: -1401.418685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.418685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.845277 (E_RNA) where: Base-Base interactions energy: -973.404 where: short stacking energy: -416.354 Base-Backbone interact. energy: -1.934 local terms energy: -426.506657 where: bonds (distance) C4'-P energy: -67.124 bonds (distance) P-C4' energy: -79.793 flat angles C4'-P-C4' energy: -91.108 flat angles P-C4'-P energy: -68.923 tors. eta vs tors. theta energy: -119.559 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: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1371.751092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.751092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.455224 (E_RNA) where: Base-Base interactions energy: -971.401 where: short stacking energy: -414.482 Base-Backbone interact. energy: -1.859 local terms energy: -399.195780 where: bonds (distance) C4'-P energy: -75.343 bonds (distance) P-C4' energy: -70.590 flat angles C4'-P-C4' energy: -79.772 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -120.744 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: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1347.061396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.061396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.896251 (E_RNA) where: Base-Base interactions energy: -946.425 where: short stacking energy: -410.379 Base-Backbone interact. energy: -1.824 local terms energy: -399.647059 where: bonds (distance) C4'-P energy: -74.024 bonds (distance) P-C4' energy: -70.662 flat angles C4'-P-C4' energy: -76.287 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -125.326 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: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1354.736115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.736115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.216960 (E_RNA) where: Base-Base interactions energy: -984.667 where: short stacking energy: -394.148 Base-Backbone interact. energy: -0.053 local terms energy: -371.496289 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -86.508 flat angles P-C4'-P energy: -59.865 tors. eta vs tors. theta energy: -120.344 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1285.538150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.538150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.106488 (E_RNA) where: Base-Base interactions energy: -913.796 where: short stacking energy: -379.546 Base-Backbone interact. energy: 0.105 local terms energy: -372.415830 where: bonds (distance) C4'-P energy: -73.032 bonds (distance) P-C4' energy: -68.519 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -115.907 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: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1244.270434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.270434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.879431 (E_RNA) where: Base-Base interactions energy: -855.182 where: short stacking energy: -365.358 Base-Backbone interact. energy: 0.687 local terms energy: -390.384356 where: bonds (distance) C4'-P energy: -69.060 bonds (distance) P-C4' energy: -69.308 flat angles C4'-P-C4' energy: -80.066 flat angles P-C4'-P energy: -62.325 tors. eta vs tors. theta energy: -109.625 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1154.767434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.767434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.124936 (E_RNA) where: Base-Base interactions energy: -826.615 where: short stacking energy: -344.453 Base-Backbone interact. energy: -2.309 local terms energy: -326.201643 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -70.155 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -103.375 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: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1142.833923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.833923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.306600 (E_RNA) where: Base-Base interactions energy: -815.955 where: short stacking energy: -325.790 Base-Backbone interact. energy: -0.164 local terms energy: -327.187639 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -71.894 flat angles P-C4'-P energy: -48.962 tors. eta vs tors. theta energy: -85.071 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: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1001.491407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.491407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.796569 (E_RNA) where: Base-Base interactions energy: -745.413 where: short stacking energy: -298.749 Base-Backbone interact. energy: -0.549 local terms energy: -257.834461 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: 2.305 (S_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: 483 Temperature: 0.900000 Total energy: -1471.066868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.066868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.390286 (E_RNA) where: Base-Base interactions energy: -1033.839 where: short stacking energy: -446.894 Base-Backbone interact. energy: -1.924 local terms energy: -435.626697 where: bonds (distance) C4'-P energy: -72.426 bonds (distance) P-C4' energy: -87.180 flat angles C4'-P-C4' energy: -90.190 flat angles P-C4'-P energy: -62.627 tors. eta vs tors. theta energy: -123.204 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1393.997835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.997835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.447206 (E_RNA) where: Base-Base interactions energy: -991.403 where: short stacking energy: -413.141 Base-Backbone interact. energy: -0.760 local terms energy: -402.284064 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -81.871 flat angles C4'-P-C4' energy: -85.289 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -115.837 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: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1367.526633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.526633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.256148 (E_RNA) where: Base-Base interactions energy: -958.402 where: short stacking energy: -424.528 Base-Backbone interact. energy: -0.872 local terms energy: -408.981589 where: bonds (distance) C4'-P energy: -67.537 bonds (distance) P-C4' energy: -76.504 flat angles C4'-P-C4' energy: -79.874 flat angles P-C4'-P energy: -58.563 tors. eta vs tors. theta energy: -126.503 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1368.541771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.541771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.435068 (E_RNA) where: Base-Base interactions energy: -965.769 where: short stacking energy: -418.469 Base-Backbone interact. energy: -2.728 local terms energy: -400.938286 where: bonds (distance) C4'-P energy: -70.322 bonds (distance) P-C4' energy: -70.017 flat angles C4'-P-C4' energy: -87.133 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -117.771 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1317.139994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.139994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.448563 (E_RNA) where: Base-Base interactions energy: -925.907 where: short stacking energy: -389.527 Base-Backbone interact. energy: -0.487 local terms energy: -392.055265 where: bonds (distance) C4'-P energy: -66.576 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -83.666 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -117.575 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: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1286.121467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.121467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.437817 (E_RNA) where: Base-Base interactions energy: -899.667 where: short stacking energy: -368.511 Base-Backbone interact. energy: -1.047 local terms energy: -385.723557 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -75.746 flat angles C4'-P-C4' energy: -74.946 flat angles P-C4'-P energy: -61.619 tors. eta vs tors. theta energy: -108.788 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1240.599786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.599786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.942265 (E_RNA) where: Base-Base interactions energy: -886.993 where: short stacking energy: -373.788 Base-Backbone interact. energy: -1.103 local terms energy: -352.846031 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -80.303 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -101.090 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: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1154.462813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.462813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.964284 (E_RNA) where: Base-Base interactions energy: -838.526 where: short stacking energy: -341.550 Base-Backbone interact. energy: 1.393 local terms energy: -317.831188 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -89.133 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: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1117.474421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.474421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.582759 (E_RNA) where: Base-Base interactions energy: -787.096 where: short stacking energy: -347.789 Base-Backbone interact. energy: -1.134 local terms energy: -330.352079 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -74.419 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -101.225 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: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -998.986957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.986957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.283607 (E_RNA) where: Base-Base interactions energy: -715.321 where: short stacking energy: -279.889 Base-Backbone interact. energy: -0.936 local terms energy: -284.026392 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -66.604 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -66.052 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: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1457.180939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.180939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.930400 (E_RNA) where: Base-Base interactions energy: -1006.759 where: short stacking energy: -428.180 Base-Backbone interact. energy: -1.284 local terms energy: -449.886659 where: bonds (distance) C4'-P energy: -79.355 bonds (distance) P-C4' energy: -87.197 flat angles C4'-P-C4' energy: -94.710 flat angles P-C4'-P energy: -61.373 tors. eta vs tors. theta energy: -127.252 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1391.961048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.961048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.409893 (E_RNA) where: Base-Base interactions energy: -979.401 where: short stacking energy: -403.658 Base-Backbone interact. energy: -2.169 local terms energy: -410.839465 where: bonds (distance) C4'-P energy: -69.203 bonds (distance) P-C4' energy: -67.693 flat angles C4'-P-C4' energy: -91.841 flat angles P-C4'-P energy: -65.351 tors. eta vs tors. theta energy: -116.752 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1392.025184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.025184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.397148 (E_RNA) where: Base-Base interactions energy: -1011.930 where: short stacking energy: -422.607 Base-Backbone interact. energy: -2.823 local terms energy: -377.643475 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -86.845 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -111.594 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1331.558338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.558338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.162206 (E_RNA) where: Base-Base interactions energy: -947.954 where: short stacking energy: -397.964 Base-Backbone interact. energy: -1.488 local terms energy: -382.720091 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -79.436 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -121.856 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: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1319.999401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.999401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.162927 (E_RNA) where: Base-Base interactions energy: -919.325 where: short stacking energy: -384.046 Base-Backbone interact. energy: -1.195 local terms energy: -400.643179 where: bonds (distance) C4'-P energy: -71.080 bonds (distance) P-C4' energy: -69.852 flat angles C4'-P-C4' energy: -85.038 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -123.500 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: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1251.661297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.661297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.028492 (E_RNA) where: Base-Base interactions energy: -886.761 where: short stacking energy: -372.217 Base-Backbone interact. energy: -1.037 local terms energy: -365.230620 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -83.498 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -105.559 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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1229.265516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.265516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.827638 (E_RNA) where: Base-Base interactions energy: -868.252 where: short stacking energy: -363.187 Base-Backbone interact. energy: -0.576 local terms energy: -361.000083 where: bonds (distance) C4'-P energy: -69.088 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -107.674 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: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1142.937547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.937547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.750632 (E_RNA) where: Base-Base interactions energy: -818.218 where: short stacking energy: -336.163 Base-Backbone interact. energy: -1.649 local terms energy: -323.883688 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -68.774 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -92.364 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1092.945172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.945172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.319847 (E_RNA) where: Base-Base interactions energy: -793.950 where: short stacking energy: -320.973 Base-Backbone interact. energy: 0.041 local terms energy: -299.411118 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -78.197 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: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -986.890645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.890645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.611858 (E_RNA) where: Base-Base interactions energy: -692.487 where: short stacking energy: -297.465 Base-Backbone interact. energy: -1.566 local terms energy: -294.559177 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -73.972 Dist. restrs. and SS energy: 1.721 (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: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1461.056392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.056392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.180501 (E_RNA) where: Base-Base interactions energy: -1037.009 where: short stacking energy: -443.301 Base-Backbone interact. energy: -1.153 local terms energy: -423.018933 where: bonds (distance) C4'-P energy: -77.761 bonds (distance) P-C4' energy: -81.168 flat angles C4'-P-C4' energy: -77.923 flat angles P-C4'-P energy: -57.583 tors. eta vs tors. theta energy: -128.584 Dist. restrs. and SS energy: 0.124 (S_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: 485 Temperature: 0.950000 Total energy: -1404.296351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.296351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.921155 (E_RNA) where: Base-Base interactions energy: -986.169 where: short stacking energy: -400.496 Base-Backbone interact. energy: -3.239 local terms energy: -415.513048 where: bonds (distance) C4'-P energy: -80.938 bonds (distance) P-C4' energy: -78.554 flat angles C4'-P-C4' energy: -92.992 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: -112.790 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: 485 Temperature: 1.000000 Total energy: -1348.143230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.143230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.458242 (E_RNA) where: Base-Base interactions energy: -950.874 where: short stacking energy: -396.787 Base-Backbone interact. energy: -1.348 local terms energy: -396.236038 where: bonds (distance) C4'-P energy: -68.073 bonds (distance) P-C4' energy: -75.497 flat angles C4'-P-C4' energy: -80.781 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -114.625 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: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1334.161442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.161442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.999968 (E_RNA) where: Base-Base interactions energy: -938.462 where: short stacking energy: -404.951 Base-Backbone interact. energy: 0.295 local terms energy: -396.833114 where: bonds (distance) C4'-P energy: -83.360 bonds (distance) P-C4' energy: -64.352 flat angles C4'-P-C4' energy: -79.368 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -114.747 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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1346.795723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.795723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.621953 (E_RNA) where: Base-Base interactions energy: -945.292 where: short stacking energy: -398.793 Base-Backbone interact. energy: -0.763 local terms energy: -401.566641 where: bonds (distance) C4'-P energy: -62.669 bonds (distance) P-C4' energy: -72.508 flat angles C4'-P-C4' energy: -87.761 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -119.469 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: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1300.580675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.580675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.545032 (E_RNA) where: Base-Base interactions energy: -919.593 where: short stacking energy: -384.743 Base-Backbone interact. energy: -0.769 local terms energy: -381.183293 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -70.541 flat angles C4'-P-C4' energy: -77.552 flat angles P-C4'-P energy: -55.522 tors. eta vs tors. theta energy: -120.661 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: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1193.203440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.203440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.562049 (E_RNA) where: Base-Base interactions energy: -836.026 where: short stacking energy: -357.215 Base-Backbone interact. energy: -0.147 local terms energy: -357.389707 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -74.434 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -104.110 Dist. restrs. and SS energy: 0.359 (S_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: 485 Temperature: 1.250000 Total energy: -1195.320601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.320601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.731745 (E_RNA) where: Base-Base interactions energy: -861.636 where: short stacking energy: -341.490 Base-Backbone interact. energy: -0.710 local terms energy: -333.385244 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -70.605 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -92.819 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: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1086.851599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.851599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.216540 (E_RNA) where: Base-Base interactions energy: -764.395 where: short stacking energy: -319.253 Base-Backbone interact. energy: -0.782 local terms energy: -323.039245 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -75.767 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -94.522 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: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1041.478928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.478928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.637786 (E_RNA) where: Base-Base interactions energy: -732.646 where: short stacking energy: -301.450 Base-Backbone interact. energy: -2.306 local terms energy: -307.686333 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -72.755 flat angles P-C4'-P energy: -46.044 tors. eta vs tors. theta energy: -78.146 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1447.113856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.113856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.695730 (E_RNA) where: Base-Base interactions energy: -1011.065 where: short stacking energy: -436.533 Base-Backbone interact. energy: 0.993 local terms energy: -437.623618 where: bonds (distance) C4'-P energy: -78.259 bonds (distance) P-C4' energy: -81.782 flat angles C4'-P-C4' energy: -88.165 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -123.087 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: 486 Temperature: 0.950000 Total energy: -1401.263471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.263471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.045565 (E_RNA) where: Base-Base interactions energy: -1002.241 where: short stacking energy: -406.314 Base-Backbone interact. energy: -1.517 local terms energy: -398.288323 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -78.495 flat angles C4'-P-C4' energy: -82.002 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -119.668 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1372.291809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.291809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.603998 (E_RNA) where: Base-Base interactions energy: -962.776 where: short stacking energy: -396.761 Base-Backbone interact. energy: -0.724 local terms energy: -409.104134 where: bonds (distance) C4'-P energy: -77.344 bonds (distance) P-C4' energy: -78.620 flat angles C4'-P-C4' energy: -80.717 flat angles P-C4'-P energy: -57.221 tors. eta vs tors. theta energy: -115.203 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1341.099897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.099897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.035827 (E_RNA) where: Base-Base interactions energy: -947.226 where: short stacking energy: -391.516 Base-Backbone interact. energy: -2.989 local terms energy: -392.820802 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -76.237 flat angles C4'-P-C4' energy: -77.345 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -113.840 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: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1290.848278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.848278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.396620 (E_RNA) where: Base-Base interactions energy: -906.924 where: short stacking energy: -389.732 Base-Backbone interact. energy: -0.510 local terms energy: -383.962821 where: bonds (distance) C4'-P energy: -72.992 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -82.472 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -108.483 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: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1269.810841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.810841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.164176 (E_RNA) where: Base-Base interactions energy: -904.460 where: short stacking energy: -367.773 Base-Backbone interact. energy: -0.289 local terms energy: -366.415183 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -66.409 flat angles C4'-P-C4' energy: -93.469 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -103.917 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: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1191.737579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.737579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.251598 (E_RNA) where: Base-Base interactions energy: -856.063 where: short stacking energy: -345.622 Base-Backbone interact. energy: -0.704 local terms energy: -335.484417 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -68.945 flat angles P-C4'-P energy: -56.984 tors. eta vs tors. theta energy: -91.245 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: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1188.840574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.840574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.757222 (E_RNA) where: Base-Base interactions energy: -847.729 where: short stacking energy: -349.295 Base-Backbone interact. energy: 0.722 local terms energy: -342.749703 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -93.957 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: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1074.186982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.186982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.684715 (E_RNA) where: Base-Base interactions energy: -744.756 where: short stacking energy: -309.176 Base-Backbone interact. energy: 1.005 local terms energy: -331.933842 where: bonds (distance) C4'-P energy: -65.977 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -69.847 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -83.518 Dist. restrs. and SS energy: 1.498 (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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1045.210146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.210146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.744907 (E_RNA) where: Base-Base interactions energy: -746.077 where: short stacking energy: -302.330 Base-Backbone interact. energy: -1.219 local terms energy: -299.448930 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -75.004 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -69.529 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: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1439.583294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.583294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.299444 (E_RNA) where: Base-Base interactions energy: -1015.241 where: short stacking energy: -441.120 Base-Backbone interact. energy: -2.135 local terms energy: -422.923706 where: bonds (distance) C4'-P energy: -74.710 bonds (distance) P-C4' energy: -76.957 flat angles C4'-P-C4' energy: -90.746 flat angles P-C4'-P energy: -56.723 tors. eta vs tors. theta energy: -123.787 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: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1413.792039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.792039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.992589 (E_RNA) where: Base-Base interactions energy: -1002.090 where: short stacking energy: -409.689 Base-Backbone interact. energy: -1.423 local terms energy: -411.479215 where: bonds (distance) C4'-P energy: -79.945 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -86.734 flat angles P-C4'-P energy: -57.443 tors. eta vs tors. theta energy: -119.309 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1402.663075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.663075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.614446 (E_RNA) where: Base-Base interactions energy: -981.376 where: short stacking energy: -456.956 Base-Backbone interact. energy: -0.965 local terms energy: -421.273224 where: bonds (distance) C4'-P energy: -72.848 bonds (distance) P-C4' energy: -72.830 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -128.538 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: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1333.809240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.809240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.440929 (E_RNA) where: Base-Base interactions energy: -952.227 where: short stacking energy: -403.618 Base-Backbone interact. energy: -2.965 local terms energy: -379.249034 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -75.799 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -124.638 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: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1287.324324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.324324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.769927 (E_RNA) where: Base-Base interactions energy: -922.411 where: short stacking energy: -385.086 Base-Backbone interact. energy: -1.446 local terms energy: -363.913868 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -65.421 flat angles C4'-P-C4' energy: -77.983 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -111.973 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: 487 Temperature: 1.150000 Total energy: -1272.129218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.129218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.926446 (E_RNA) where: Base-Base interactions energy: -911.308 where: short stacking energy: -384.722 Base-Backbone interact. energy: -0.782 local terms energy: -360.835964 where: bonds (distance) C4'-P energy: -65.499 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -82.866 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -105.281 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: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1200.081633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.081633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.185314 (E_RNA) where: Base-Base interactions energy: -859.559 where: short stacking energy: -360.411 Base-Backbone interact. energy: -1.010 local terms energy: -340.616701 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -68.510 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -91.614 Dist. restrs. and SS energy: 1.104 (S_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: 487 Temperature: 1.250000 Total energy: -1196.376333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.376333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.322260 (E_RNA) where: Base-Base interactions energy: -836.352 where: short stacking energy: -365.068 Base-Backbone interact. energy: 0.868 local terms energy: -361.837915 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -81.760 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -99.532 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: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1057.051388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.051388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.431952 (E_RNA) where: Base-Base interactions energy: -746.489 where: short stacking energy: -303.518 Base-Backbone interact. energy: -0.983 local terms energy: -311.959856 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -82.212 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: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1038.371604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.371604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.533489 (E_RNA) where: Base-Base interactions energy: -769.114 where: short stacking energy: -327.461 Base-Backbone interact. energy: 1.321 local terms energy: -271.740198 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -80.104 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: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1447.464448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.464448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.144449 (E_RNA) where: Base-Base interactions energy: -1030.585 where: short stacking energy: -444.550 Base-Backbone interact. energy: -2.130 local terms energy: -415.429697 where: bonds (distance) C4'-P energy: -69.875 bonds (distance) P-C4' energy: -76.627 flat angles C4'-P-C4' energy: -81.665 flat angles P-C4'-P energy: -64.014 tors. eta vs tors. theta energy: -123.250 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: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1425.940609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.940609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.614930 (E_RNA) where: Base-Base interactions energy: -1008.340 where: short stacking energy: -435.529 Base-Backbone interact. energy: 1.801 local terms energy: -420.075432 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -73.892 flat angles C4'-P-C4' energy: -93.751 flat angles P-C4'-P energy: -64.864 tors. eta vs tors. theta energy: -119.505 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1393.148080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.148080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.620773 (E_RNA) where: Base-Base interactions energy: -988.625 where: short stacking energy: -462.299 Base-Backbone interact. energy: -0.510 local terms energy: -404.485628 where: bonds (distance) C4'-P energy: -66.621 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -127.484 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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1358.401967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.401967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.902790 (E_RNA) where: Base-Base interactions energy: -947.559 where: short stacking energy: -411.843 Base-Backbone interact. energy: -1.859 local terms energy: -409.484269 where: bonds (distance) C4'-P energy: -75.480 bonds (distance) P-C4' energy: -76.315 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -129.337 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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1295.598582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.598582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.991266 (E_RNA) where: Base-Base interactions energy: -915.941 where: short stacking energy: -384.229 Base-Backbone interact. energy: -1.019 local terms energy: -379.031914 where: bonds (distance) C4'-P energy: -71.360 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -51.472 tors. eta vs tors. theta energy: -101.528 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: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1242.757655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.757655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.503258 (E_RNA) where: Base-Base interactions energy: -874.027 where: short stacking energy: -358.865 Base-Backbone interact. energy: -1.901 local terms energy: -367.575630 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -82.840 flat angles P-C4'-P energy: -52.594 tors. eta vs tors. theta energy: -108.777 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: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1201.901447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.901447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.093000 (E_RNA) where: Base-Base interactions energy: -880.267 where: short stacking energy: -366.042 Base-Backbone interact. energy: -0.980 local terms energy: -321.846933 where: bonds (distance) C4'-P energy: -64.689 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -66.203 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -95.665 Dist. restrs. and SS energy: 1.192 (S_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: 488 Temperature: 1.250000 Total energy: -1141.030273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.030273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.133378 (E_RNA) where: Base-Base interactions energy: -816.331 where: short stacking energy: -324.453 Base-Backbone interact. energy: -0.755 local terms energy: -325.047526 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -72.142 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -91.701 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: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1077.901165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.901165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.484398 (E_RNA) where: Base-Base interactions energy: -767.551 where: short stacking energy: -318.996 Base-Backbone interact. energy: 0.848 local terms energy: -312.781322 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -76.768 Dist. restrs. and SS energy: 1.583 (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: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -967.781377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.781377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.082983 (E_RNA) where: Base-Base interactions energy: -688.400 where: short stacking energy: -277.280 Base-Backbone interact. energy: -0.978 local terms energy: -279.704756 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -60.386 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1440.304331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.304331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.934011 (E_RNA) where: Base-Base interactions energy: -1012.083 where: short stacking energy: -418.750 Base-Backbone interact. energy: -0.128 local terms energy: -428.723261 where: bonds (distance) C4'-P energy: -75.127 bonds (distance) P-C4' energy: -76.108 flat angles C4'-P-C4' energy: -89.574 flat angles P-C4'-P energy: -69.791 tors. eta vs tors. theta energy: -118.123 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: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1441.972243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.972243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.294467 (E_RNA) where: Base-Base interactions energy: -1015.028 where: short stacking energy: -430.467 Base-Backbone interact. energy: -2.153 local terms energy: -426.113513 where: bonds (distance) C4'-P energy: -74.808 bonds (distance) P-C4' energy: -77.226 flat angles C4'-P-C4' energy: -86.888 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -125.844 Dist. restrs. and SS energy: 1.322 (S_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: 489 Temperature: 1.000000 Total energy: -1369.468409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.468409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.618399 (E_RNA) where: Base-Base interactions energy: -968.023 where: short stacking energy: -400.724 Base-Backbone interact. energy: -1.624 local terms energy: -399.971396 where: bonds (distance) C4'-P energy: -78.205 bonds (distance) P-C4' energy: -78.710 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -116.008 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1364.963390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.963390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.395715 (E_RNA) where: Base-Base interactions energy: -959.342 where: short stacking energy: -408.464 Base-Backbone interact. energy: -2.394 local terms energy: -403.659974 where: bonds (distance) C4'-P energy: -73.954 bonds (distance) P-C4' energy: -74.197 flat angles C4'-P-C4' energy: -74.810 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -127.108 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: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1296.330384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.330384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.454017 (E_RNA) where: Base-Base interactions energy: -914.562 where: short stacking energy: -382.229 Base-Backbone interact. energy: 0.743 local terms energy: -383.635862 where: bonds (distance) C4'-P energy: -73.116 bonds (distance) P-C4' energy: -78.359 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -49.558 tors. eta vs tors. theta energy: -105.973 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: 489 Temperature: 1.150000 Total energy: -1270.834115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.834115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.642406 (E_RNA) where: Base-Base interactions energy: -896.678 where: short stacking energy: -385.680 Base-Backbone interact. energy: -1.490 local terms energy: -373.473985 where: bonds (distance) C4'-P energy: -71.165 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -86.090 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -110.288 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: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1223.637439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.637439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.733546 (E_RNA) where: Base-Base interactions energy: -869.936 where: short stacking energy: -345.826 Base-Backbone interact. energy: -1.938 local terms energy: -352.859511 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -74.258 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -99.008 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: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1103.114540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.114540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.580079 (E_RNA) where: Base-Base interactions energy: -777.621 where: short stacking energy: -336.769 Base-Backbone interact. energy: -1.852 local terms energy: -325.106227 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -71.582 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -90.168 Dist. restrs. and SS energy: 1.466 (S_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: 489 Temperature: 1.300000 Total energy: -1107.211103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.211103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.594810 (E_RNA) where: Base-Base interactions energy: -788.593 where: short stacking energy: -304.791 Base-Backbone interact. energy: -2.704 local terms energy: -317.297746 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -91.104 Dist. restrs. and SS energy: 1.384 (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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -995.904622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.904622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.871667 (E_RNA) where: Base-Base interactions energy: -718.711 where: short stacking energy: -284.580 Base-Backbone interact. energy: -1.920 local terms energy: -276.240289 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -66.395 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: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1442.003127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.003127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.213941 (E_RNA) where: Base-Base interactions energy: -1014.171 where: short stacking energy: -445.350 Base-Backbone interact. energy: -2.131 local terms energy: -425.912273 where: bonds (distance) C4'-P energy: -77.075 bonds (distance) P-C4' energy: -76.115 flat angles C4'-P-C4' energy: -92.881 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -122.600 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1420.090213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.090213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.704232 (E_RNA) where: Base-Base interactions energy: -1010.383 where: short stacking energy: -421.841 Base-Backbone interact. energy: 1.429 local terms energy: -411.750380 where: bonds (distance) C4'-P energy: -68.344 bonds (distance) P-C4' energy: -70.152 flat angles C4'-P-C4' energy: -87.586 flat angles P-C4'-P energy: -62.696 tors. eta vs tors. theta energy: -122.971 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1378.202219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.202219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.518514 (E_RNA) where: Base-Base interactions energy: -999.521 where: short stacking energy: -413.539 Base-Backbone interact. energy: -1.400 local terms energy: -377.597780 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -89.565 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -118.064 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1333.748899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.748899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.680631 (E_RNA) where: Base-Base interactions energy: -940.132 where: short stacking energy: -416.742 Base-Backbone interact. energy: -2.809 local terms energy: -391.739558 where: bonds (distance) C4'-P energy: -59.193 bonds (distance) P-C4' energy: -69.328 flat angles C4'-P-C4' energy: -89.095 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -123.741 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1283.868994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.868994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.574943 (E_RNA) where: Base-Base interactions energy: -891.991 where: short stacking energy: -386.376 Base-Backbone interact. energy: 0.759 local terms energy: -394.343002 where: bonds (distance) C4'-P energy: -79.095 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -115.112 Dist. restrs. and SS energy: 1.706 (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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1236.837510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.837510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.004116 (E_RNA) where: Base-Base interactions energy: -882.209 where: short stacking energy: -384.992 Base-Backbone interact. energy: -1.831 local terms energy: -353.964096 where: bonds (distance) C4'-P energy: -66.631 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -73.170 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -100.256 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1250.770338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.770338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.825529 (E_RNA) where: Base-Base interactions energy: -864.948 where: short stacking energy: -365.426 Base-Backbone interact. energy: -0.409 local terms energy: -386.467684 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -67.661 flat angles C4'-P-C4' energy: -82.999 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -120.986 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: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1142.136428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.136428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.460649 (E_RNA) where: Base-Base interactions energy: -790.180 where: short stacking energy: -338.180 Base-Backbone interact. energy: -0.517 local terms energy: -357.763420 where: bonds (distance) C4'-P energy: -65.967 bonds (distance) P-C4' energy: -76.029 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -52.904 tors. eta vs tors. theta energy: -92.635 Dist. restrs. and SS energy: 6.324 (S_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: 490 Temperature: 1.300000 Total energy: -1122.885413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.885413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.690404 (E_RNA) where: Base-Base interactions energy: -810.915 where: short stacking energy: -341.274 Base-Backbone interact. energy: 0.174 local terms energy: -313.949725 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -100.260 Dist. restrs. and SS energy: 1.805 (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: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -950.895746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.895746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.725247 (E_RNA) where: Base-Base interactions energy: -657.689 where: short stacking energy: -257.217 Base-Backbone interact. energy: -0.978 local terms energy: -294.058724 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -74.321 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: 1.830 (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: 491 Temperature: 0.900000 Total energy: -1461.855710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.855710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.344803 (E_RNA) where: Base-Base interactions energy: -1018.292 where: short stacking energy: -462.279 Base-Backbone interact. energy: -0.859 local terms energy: -443.193464 where: bonds (distance) C4'-P energy: -75.470 bonds (distance) P-C4' energy: -81.191 flat angles C4'-P-C4' energy: -91.048 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -135.635 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: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1424.827957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.827957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.486925 (E_RNA) where: Base-Base interactions energy: -1015.138 where: short stacking energy: -418.828 Base-Backbone interact. energy: -2.125 local terms energy: -408.224041 where: bonds (distance) C4'-P energy: -75.954 bonds (distance) P-C4' energy: -73.107 flat angles C4'-P-C4' energy: -86.166 flat angles P-C4'-P energy: -54.715 tors. eta vs tors. theta energy: -118.282 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: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1390.395114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.395114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.100814 (E_RNA) where: Base-Base interactions energy: -982.929 where: short stacking energy: -404.292 Base-Backbone interact. energy: -1.248 local terms energy: -406.924061 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -77.682 flat angles C4'-P-C4' energy: -88.181 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -118.611 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: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1342.475693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.475693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.452534 (E_RNA) where: Base-Base interactions energy: -955.245 where: short stacking energy: -414.170 Base-Backbone interact. energy: -2.456 local terms energy: -385.751788 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -77.120 flat angles C4'-P-C4' energy: -74.874 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -120.109 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: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1333.588261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.588261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.040222 (E_RNA) where: Base-Base interactions energy: -953.285 where: short stacking energy: -405.495 Base-Backbone interact. energy: -0.877 local terms energy: -379.878292 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -83.157 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -121.338 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: 491 Temperature: 1.150000 Total energy: -1306.233513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.233513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.867499 (E_RNA) where: Base-Base interactions energy: -920.880 where: short stacking energy: -393.759 Base-Backbone interact. energy: 0.623 local terms energy: -386.610385 where: bonds (distance) C4'-P energy: -64.477 bonds (distance) P-C4' energy: -66.001 flat angles C4'-P-C4' energy: -91.806 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -120.433 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: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1192.086720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.086720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.478499 (E_RNA) where: Base-Base interactions energy: -833.761 where: short stacking energy: -363.758 Base-Backbone interact. energy: -1.023 local terms energy: -357.694147 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -73.237 flat angles C4'-P-C4' energy: -83.128 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -92.647 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: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1144.680126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.680126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.850672 (E_RNA) where: Base-Base interactions energy: -799.795 where: short stacking energy: -325.507 Base-Backbone interact. energy: -0.498 local terms energy: -345.557795 where: bonds (distance) C4'-P energy: -63.997 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -80.344 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -99.303 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1112.053623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.053623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.126812 (E_RNA) where: Base-Base interactions energy: -793.967 where: short stacking energy: -337.204 Base-Backbone interact. energy: -0.401 local terms energy: -321.759010 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -70.772 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -94.915 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: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -936.509156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.509156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.256966 (E_RNA) where: Base-Base interactions energy: -645.727 where: short stacking energy: -259.418 Base-Backbone interact. energy: -0.701 local terms energy: -290.829219 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -73.265 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -62.985 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: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1440.608802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.608802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.110587 (E_RNA) where: Base-Base interactions energy: -1036.900 where: short stacking energy: -426.461 Base-Backbone interact. energy: -2.998 local terms energy: -401.211922 where: bonds (distance) C4'-P energy: -71.738 bonds (distance) P-C4' energy: -73.923 flat angles C4'-P-C4' energy: -81.415 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -119.127 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: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1433.148761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.148761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.750474 (E_RNA) where: Base-Base interactions energy: -1007.562 where: short stacking energy: -440.426 Base-Backbone interact. energy: 5.863 local terms energy: -432.050679 where: bonds (distance) C4'-P energy: -73.279 bonds (distance) P-C4' energy: -73.970 flat angles C4'-P-C4' energy: -92.782 flat angles P-C4'-P energy: -59.068 tors. eta vs tors. theta energy: -132.951 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1380.125941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.125941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.331515 (E_RNA) where: Base-Base interactions energy: -990.921 where: short stacking energy: -416.861 Base-Backbone interact. energy: 8.128 local terms energy: -397.538884 where: bonds (distance) C4'-P energy: -57.305 bonds (distance) P-C4' energy: -78.370 flat angles C4'-P-C4' energy: -85.840 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -121.331 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: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1312.592092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.592092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.583331 (E_RNA) where: Base-Base interactions energy: -928.016 where: short stacking energy: -389.759 Base-Backbone interact. energy: -0.960 local terms energy: -387.606914 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -56.798 tors. eta vs tors. theta energy: -115.847 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1312.635088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.635088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.738710 (E_RNA) where: Base-Base interactions energy: -929.693 where: short stacking energy: -384.219 Base-Backbone interact. energy: -1.813 local terms energy: -382.232388 where: bonds (distance) C4'-P energy: -65.822 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -82.912 flat angles P-C4'-P energy: -54.523 tors. eta vs tors. theta energy: -112.636 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1281.234263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.234263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.679295 (E_RNA) where: Base-Base interactions energy: -913.382 where: short stacking energy: -402.075 Base-Backbone interact. energy: 2.571 local terms energy: -370.868635 where: bonds (distance) C4'-P energy: -66.099 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -54.226 tors. eta vs tors. theta energy: -121.203 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1211.330492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.330492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.700683 (E_RNA) where: Base-Base interactions energy: -842.367 where: short stacking energy: -335.606 Base-Backbone interact. energy: 0.893 local terms energy: -370.226840 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -86.810 flat angles P-C4'-P energy: -60.761 tors. eta vs tors. theta energy: -97.269 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: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1162.962749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.962749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.952237 (E_RNA) where: Base-Base interactions energy: -823.213 where: short stacking energy: -339.986 Base-Backbone interact. energy: -1.237 local terms energy: -339.502565 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -75.036 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -98.380 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: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1115.201421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.201421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.976549 (E_RNA) where: Base-Base interactions energy: -782.771 where: short stacking energy: -337.384 Base-Backbone interact. energy: -0.924 local terms energy: -337.281711 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -79.507 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -94.632 Dist. restrs. and SS energy: 5.775 (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: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -931.954859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.954859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.173688 (E_RNA) where: Base-Base interactions energy: -658.025 where: short stacking energy: -270.543 Base-Backbone interact. energy: -1.803 local terms energy: -274.346141 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -61.150 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: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1446.521161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.521161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.417368 (E_RNA) where: Base-Base interactions energy: -1038.489 where: short stacking energy: -409.927 Base-Backbone interact. energy: -1.847 local terms energy: -407.081676 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -78.664 flat angles C4'-P-C4' energy: -83.299 flat angles P-C4'-P energy: -59.131 tors. eta vs tors. theta energy: -113.834 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1408.303028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.303028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.089776 (E_RNA) where: Base-Base interactions energy: -997.878 where: short stacking energy: -424.574 Base-Backbone interact. energy: -1.160 local terms energy: -410.052573 where: bonds (distance) C4'-P energy: -82.803 bonds (distance) P-C4' energy: -70.357 flat angles C4'-P-C4' energy: -85.251 flat angles P-C4'-P energy: -53.032 tors. eta vs tors. theta energy: -118.610 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1431.623115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.623115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.924172 (E_RNA) where: Base-Base interactions energy: -1016.011 where: short stacking energy: -440.826 Base-Backbone interact. energy: -0.647 local terms energy: -415.266064 where: bonds (distance) C4'-P energy: -72.362 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -90.747 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -128.487 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1361.347350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.347350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.479317 (E_RNA) where: Base-Base interactions energy: -981.371 where: short stacking energy: -399.798 Base-Backbone interact. energy: -0.545 local terms energy: -379.564118 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -80.077 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -116.403 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: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1282.236564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.236564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.577028 (E_RNA) where: Base-Base interactions energy: -919.717 where: short stacking energy: -386.865 Base-Backbone interact. energy: -3.333 local terms energy: -360.526656 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -72.878 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -118.897 Dist. restrs. and SS energy: 1.340 (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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1229.196412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.196412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.835187 (E_RNA) where: Base-Base interactions energy: -884.956 where: short stacking energy: -355.423 Base-Backbone interact. energy: -1.171 local terms energy: -343.707673 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -77.277 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -98.653 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: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1199.654812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.654812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.173908 (E_RNA) where: Base-Base interactions energy: -845.162 where: short stacking energy: -350.718 Base-Backbone interact. energy: -1.853 local terms energy: -354.158635 where: bonds (distance) C4'-P energy: -72.347 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -78.362 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -97.642 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: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1181.556036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.556036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.164876 (E_RNA) where: Base-Base interactions energy: -847.743 where: short stacking energy: -361.280 Base-Backbone interact. energy: -0.922 local terms energy: -333.500138 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -65.758 flat angles C4'-P-C4' energy: -80.582 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -89.757 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: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1080.170551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.170551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.900275 (E_RNA) where: Base-Base interactions energy: -782.707 where: short stacking energy: -323.175 Base-Backbone interact. energy: 0.386 local terms energy: -299.579001 where: bonds (distance) C4'-P energy: -63.209 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -83.734 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: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -956.970552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.970552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.912786 (E_RNA) where: Base-Base interactions energy: -683.661 where: short stacking energy: -293.746 Base-Backbone interact. energy: -1.129 local terms energy: -275.123093 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -65.603 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: 2.942 (S_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: 494 Temperature: 0.900000 Total energy: -1439.333301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.333301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.386695 (E_RNA) where: Base-Base interactions energy: -1046.529 where: short stacking energy: -424.660 Base-Backbone interact. energy: 0.565 local terms energy: -393.423215 where: bonds (distance) C4'-P energy: -53.587 bonds (distance) P-C4' energy: -72.241 flat angles C4'-P-C4' energy: -87.276 flat angles P-C4'-P energy: -60.529 tors. eta vs tors. theta energy: -119.790 Dist. restrs. and SS energy: 0.053 (S_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: 494 Temperature: 0.950000 Total energy: -1406.692788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.692788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.050672 (E_RNA) where: Base-Base interactions energy: -991.506 where: short stacking energy: -421.687 Base-Backbone interact. energy: -1.266 local terms energy: -414.278998 where: bonds (distance) C4'-P energy: -73.983 bonds (distance) P-C4' energy: -76.769 flat angles C4'-P-C4' energy: -89.350 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -124.908 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: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1349.202539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.202539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.717346 (E_RNA) where: Base-Base interactions energy: -953.185 where: short stacking energy: -400.061 Base-Backbone interact. energy: -1.137 local terms energy: -395.394923 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -68.409 flat angles C4'-P-C4' energy: -81.465 flat angles P-C4'-P energy: -59.494 tors. eta vs tors. theta energy: -117.831 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: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1367.668956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.668956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.460439 (E_RNA) where: Base-Base interactions energy: -950.368 where: short stacking energy: -409.758 Base-Backbone interact. energy: -0.480 local terms energy: -417.612459 where: bonds (distance) C4'-P energy: -82.099 bonds (distance) P-C4' energy: -69.574 flat angles C4'-P-C4' energy: -82.768 flat angles P-C4'-P energy: -60.509 tors. eta vs tors. theta energy: -122.662 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: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1279.785965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.030990 (E_RNA) where: Base-Base interactions energy: -917.773 where: short stacking energy: -390.209 Base-Backbone interact. energy: -1.586 local terms energy: -362.672218 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -112.873 Dist. restrs. and SS energy: 2.245 (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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1228.061050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.061050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.543803 (E_RNA) where: Base-Base interactions energy: -885.923 where: short stacking energy: -357.403 Base-Backbone interact. energy: -1.238 local terms energy: -341.382746 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -73.405 flat angles P-C4'-P energy: -56.609 tors. eta vs tors. theta energy: -95.032 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1223.165718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.165718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.225389 (E_RNA) where: Base-Base interactions energy: -865.477 where: short stacking energy: -372.903 Base-Backbone interact. energy: 0.802 local terms energy: -359.550141 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -73.554 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -105.589 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: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1143.100355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.100355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.973121 (E_RNA) where: Base-Base interactions energy: -815.727 where: short stacking energy: -315.053 Base-Backbone interact. energy: -1.488 local terms energy: -326.758526 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -76.951 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -90.719 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: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1038.533329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.533329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.034737 (E_RNA) where: Base-Base interactions energy: -725.084 where: short stacking energy: -302.136 Base-Backbone interact. energy: -0.972 local terms energy: -312.979035 where: bonds (distance) C4'-P energy: -67.874 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -71.174 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -73.696 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: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1042.285388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.285388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.846496 (E_RNA) where: Base-Base interactions energy: -722.344 where: short stacking energy: -299.100 Base-Backbone interact. energy: -0.966 local terms energy: -321.536147 where: bonds (distance) C4'-P energy: -64.738 bonds (distance) P-C4' energy: -63.652 flat angles C4'-P-C4' energy: -73.104 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -76.243 Dist. restrs. and SS energy: 2.561 (S_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: 495 Temperature: 0.900000 Total energy: -1437.744097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.744097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.052308 (E_RNA) where: Base-Base interactions energy: -1021.938 where: short stacking energy: -413.024 Base-Backbone interact. energy: -2.292 local terms energy: -413.821624 where: bonds (distance) C4'-P energy: -78.908 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -86.620 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -121.895 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: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1423.427855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.427855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.581046 (E_RNA) where: Base-Base interactions energy: -988.684 where: short stacking energy: -416.399 Base-Backbone interact. energy: -1.721 local terms energy: -433.176033 where: bonds (distance) C4'-P energy: -83.545 bonds (distance) P-C4' energy: -79.083 flat angles C4'-P-C4' energy: -88.874 flat angles P-C4'-P energy: -59.437 tors. eta vs tors. theta energy: -122.237 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. 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: -1390.342532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.342532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.103436 (E_RNA) where: Base-Base interactions energy: -966.056 where: short stacking energy: -414.476 Base-Backbone interact. energy: 0.237 local terms energy: -425.284170 where: bonds (distance) C4'-P energy: -68.112 bonds (distance) P-C4' energy: -88.303 flat angles C4'-P-C4' energy: -83.829 flat angles P-C4'-P energy: -65.120 tors. eta vs tors. theta energy: -119.920 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1340.819649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.819649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.674340 (E_RNA) where: Base-Base interactions energy: -950.380 where: short stacking energy: -397.387 Base-Backbone interact. energy: 1.556 local terms energy: -395.849783 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -81.226 flat angles C4'-P-C4' energy: -85.747 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -115.373 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1342.977389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.977389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.820655 (E_RNA) where: Base-Base interactions energy: -949.986 where: short stacking energy: -406.773 Base-Backbone interact. energy: -1.605 local terms energy: -392.229085 where: bonds (distance) C4'-P energy: -62.243 bonds (distance) P-C4' energy: -73.977 flat angles C4'-P-C4' energy: -88.586 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -122.682 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1259.650798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.650798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.953132 (E_RNA) where: Base-Base interactions energy: -888.254 where: short stacking energy: -375.276 Base-Backbone interact. energy: -1.408 local terms energy: -371.290989 where: bonds (distance) C4'-P energy: -71.981 bonds (distance) P-C4' energy: -64.553 flat angles C4'-P-C4' energy: -80.177 flat angles P-C4'-P energy: -53.137 tors. eta vs tors. theta energy: -101.443 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: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1180.547407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.547407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.612207 (E_RNA) where: Base-Base interactions energy: -820.927 where: short stacking energy: -333.629 Base-Backbone interact. energy: 2.307 local terms energy: -362.991902 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -78.576 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -100.082 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: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1170.854964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.854964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.337176 (E_RNA) where: Base-Base interactions energy: -831.540 where: short stacking energy: -335.618 Base-Backbone interact. energy: -1.989 local terms energy: -337.808099 where: bonds (distance) C4'-P energy: -62.285 bonds (distance) P-C4' energy: -68.370 flat angles C4'-P-C4' energy: -70.638 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -95.476 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1063.192382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.192382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.222808 (E_RNA) where: Base-Base interactions energy: -738.568 where: short stacking energy: -310.369 Base-Backbone interact. energy: 0.524 local terms energy: -326.178491 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -86.681 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: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1032.210634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.210634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.774310 (E_RNA) where: Base-Base interactions energy: -738.453 where: short stacking energy: -301.681 Base-Backbone interact. energy: -2.862 local terms energy: -293.459399 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -75.490 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -78.616 Dist. restrs. and SS energy: 2.564 (S_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: 496 Temperature: 0.900000 Total energy: -1441.441246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.441246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.862950 (E_RNA) where: Base-Base interactions energy: -1001.559 where: short stacking energy: -445.768 Base-Backbone interact. energy: -2.083 local terms energy: -438.221251 where: bonds (distance) C4'-P energy: -77.391 bonds (distance) P-C4' energy: -89.443 flat angles C4'-P-C4' energy: -83.680 flat angles P-C4'-P energy: -64.375 tors. eta vs tors. theta energy: -123.331 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: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1425.343807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.343807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.522453 (E_RNA) where: Base-Base interactions energy: -1027.834 where: short stacking energy: -430.029 Base-Backbone interact. energy: -0.330 local terms energy: -397.357805 where: bonds (distance) C4'-P energy: -71.388 bonds (distance) P-C4' energy: -81.081 flat angles C4'-P-C4' energy: -73.861 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -122.644 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: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1359.574060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.574060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.295964 (E_RNA) where: Base-Base interactions energy: -956.464 where: short stacking energy: -402.487 Base-Backbone interact. energy: -0.829 local terms energy: -403.003111 where: bonds (distance) C4'-P energy: -75.924 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -58.187 tors. eta vs tors. theta energy: -111.193 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: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1311.947438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.947438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.120882 (E_RNA) where: Base-Base interactions energy: -940.814 where: short stacking energy: -388.016 Base-Backbone interact. energy: -2.145 local terms energy: -377.162109 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -69.808 flat angles C4'-P-C4' energy: -74.072 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -109.690 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1337.869012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.869012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.297543 (E_RNA) where: Base-Base interactions energy: -953.748 where: short stacking energy: -386.876 Base-Backbone interact. energy: -1.277 local terms energy: -383.272625 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -81.803 flat angles P-C4'-P energy: -55.266 tors. eta vs tors. theta energy: -121.929 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1240.237005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.237005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.166826 (E_RNA) where: Base-Base interactions energy: -868.226 where: short stacking energy: -365.824 Base-Backbone interact. energy: -0.800 local terms energy: -372.140433 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -72.907 flat angles C4'-P-C4' energy: -82.351 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -103.445 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1164.137264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.137264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.576705 (E_RNA) where: Base-Base interactions energy: -820.800 where: short stacking energy: -330.135 Base-Backbone interact. energy: 1.278 local terms energy: -345.054263 where: bonds (distance) C4'-P energy: -73.833 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -94.862 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: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1191.487636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.487636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.419095 (E_RNA) where: Base-Base interactions energy: -842.429 where: short stacking energy: -356.806 Base-Backbone interact. energy: -2.555 local terms energy: -347.435129 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -71.323 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -99.132 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: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1079.564218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.564218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.065473 (E_RNA) where: Base-Base interactions energy: -745.593 where: short stacking energy: -320.248 Base-Backbone interact. energy: -1.071 local terms energy: -334.400618 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1024.406637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.406637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.191612 (E_RNA) where: Base-Base interactions energy: -719.933 where: short stacking energy: -297.183 Base-Backbone interact. energy: 7.202 local terms energy: -315.460639 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -72.748 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -77.446 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: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1433.421785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.421785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.013368 (E_RNA) where: Base-Base interactions energy: -1012.691 where: short stacking energy: -426.335 Base-Backbone interact. energy: -1.747 local terms energy: -419.575984 where: bonds (distance) C4'-P energy: -78.621 bonds (distance) P-C4' energy: -76.175 flat angles C4'-P-C4' energy: -83.799 flat angles P-C4'-P energy: -60.118 tors. eta vs tors. theta energy: -120.863 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1419.906895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.906895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.434046 (E_RNA) where: Base-Base interactions energy: -1016.195 where: short stacking energy: -435.821 Base-Backbone interact. energy: -2.408 local terms energy: -401.830340 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -75.822 flat angles C4'-P-C4' energy: -82.262 flat angles P-C4'-P energy: -55.325 tors. eta vs tors. theta energy: -129.929 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1373.168423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.168423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.820843 (E_RNA) where: Base-Base interactions energy: -953.305 where: short stacking energy: -395.784 Base-Backbone interact. energy: -2.238 local terms energy: -418.278003 where: bonds (distance) C4'-P energy: -80.030 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -93.692 flat angles P-C4'-P energy: -64.559 tors. eta vs tors. theta energy: -113.955 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: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1362.417330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.417330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.969848 (E_RNA) where: Base-Base interactions energy: -968.053 where: short stacking energy: -414.281 Base-Backbone interact. energy: -0.863 local terms energy: -394.054079 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -89.112 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -121.682 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1305.118080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.118080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.614560 (E_RNA) where: Base-Base interactions energy: -916.764 where: short stacking energy: -376.848 Base-Backbone interact. energy: -1.554 local terms energy: -390.296561 where: bonds (distance) C4'-P energy: -62.961 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -85.125 flat angles P-C4'-P energy: -58.931 tors. eta vs tors. theta energy: -116.332 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1271.832203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.832203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.915891 (E_RNA) where: Base-Base interactions energy: -917.357 where: short stacking energy: -395.558 Base-Backbone interact. energy: -0.395 local terms energy: -355.163501 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -75.462 flat angles P-C4'-P energy: -52.495 tors. eta vs tors. theta energy: -113.547 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1173.725176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.725176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.507977 (E_RNA) where: Base-Base interactions energy: -833.846 where: short stacking energy: -352.679 Base-Backbone interact. energy: -1.210 local terms energy: -340.452100 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -75.641 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -99.419 Dist. restrs. and SS energy: 1.783 (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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1176.354776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.354776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.307853 (E_RNA) where: Base-Base interactions energy: -822.463 where: short stacking energy: -351.286 Base-Backbone interact. energy: -1.155 local terms energy: -353.689957 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -77.353 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -102.298 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: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1064.724844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.724844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.723500 (E_RNA) where: Base-Base interactions energy: -750.839 where: short stacking energy: -303.123 Base-Backbone interact. energy: 1.836 local terms energy: -316.720136 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -72.516 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -52.497 tors. eta vs tors. theta energy: -83.772 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: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1027.818285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.818285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.998218 (E_RNA) where: Base-Base interactions energy: -718.835 where: short stacking energy: -279.001 Base-Backbone interact. energy: -2.222 local terms energy: -307.941549 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -64.724 flat angles C4'-P-C4' energy: -74.468 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -85.942 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: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1432.364407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.364407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.529840 (E_RNA) where: Base-Base interactions energy: -1005.044 where: short stacking energy: -422.580 Base-Backbone interact. energy: -1.712 local terms energy: -425.773135 where: bonds (distance) C4'-P energy: -82.268 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -84.625 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -125.986 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: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1411.236477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.236477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.836036 (E_RNA) where: Base-Base interactions energy: -996.339 where: short stacking energy: -420.223 Base-Backbone interact. energy: -0.576 local terms energy: -414.920240 where: bonds (distance) C4'-P energy: -75.863 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -64.533 tors. eta vs tors. theta energy: -122.557 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: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1349.821678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.821678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.026868 (E_RNA) where: Base-Base interactions energy: -945.809 where: short stacking energy: -402.012 Base-Backbone interact. energy: -2.663 local terms energy: -401.554047 where: bonds (distance) C4'-P energy: -72.368 bonds (distance) P-C4' energy: -68.476 flat angles C4'-P-C4' energy: -72.777 flat angles P-C4'-P energy: -72.935 tors. eta vs tors. theta energy: -114.999 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: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1362.021088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.021088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.527112 (E_RNA) where: Base-Base interactions energy: -955.643 where: short stacking energy: -414.068 Base-Backbone interact. energy: -1.056 local terms energy: -405.828328 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -64.341 tors. eta vs tors. theta energy: -132.491 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: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1276.599302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.599302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.746061 (E_RNA) where: Base-Base interactions energy: -894.082 where: short stacking energy: -380.876 Base-Backbone interact. energy: 0.422 local terms energy: -387.086122 where: bonds (distance) C4'-P energy: -72.471 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -82.847 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -114.455 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1291.954302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.954302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.447653 (E_RNA) where: Base-Base interactions energy: -907.684 where: short stacking energy: -387.820 Base-Backbone interact. energy: -1.093 local terms energy: -383.670772 where: bonds (distance) C4'-P energy: -63.576 bonds (distance) P-C4' energy: -74.434 flat angles C4'-P-C4' energy: -69.713 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -120.618 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: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1244.244104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.244104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.686766 (E_RNA) where: Base-Base interactions energy: -882.289 where: short stacking energy: -368.593 Base-Backbone interact. energy: -0.354 local terms energy: -362.043815 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -103.833 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1199.414552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.414552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.879290 (E_RNA) where: Base-Base interactions energy: -861.672 where: short stacking energy: -358.533 Base-Backbone interact. energy: 1.385 local terms energy: -339.592922 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -77.654 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -98.021 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: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1068.764208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.764208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.812105 (E_RNA) where: Base-Base interactions energy: -749.884 where: short stacking energy: -305.534 Base-Backbone interact. energy: -0.333 local terms energy: -319.594792 where: bonds (distance) C4'-P energy: -57.683 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -75.237 flat angles P-C4'-P energy: -53.737 tors. eta vs tors. theta energy: -77.705 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: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1014.417824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.417824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.907178 (E_RNA) where: Base-Base interactions energy: -748.042 where: short stacking energy: -288.608 Base-Backbone interact. energy: 0.120 local terms energy: -266.984697 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -73.214 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: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1435.644787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.644787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.823752 (E_RNA) where: Base-Base interactions energy: -1009.277 where: short stacking energy: -425.505 Base-Backbone interact. energy: 1.030 local terms energy: -427.576682 where: bonds (distance) C4'-P energy: -73.796 bonds (distance) P-C4' energy: -83.783 flat angles C4'-P-C4' energy: -91.650 flat angles P-C4'-P energy: -59.900 tors. eta vs tors. theta energy: -118.448 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: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1422.541585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.541585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.974819 (E_RNA) where: Base-Base interactions energy: -1010.295 where: short stacking energy: -430.854 Base-Backbone interact. energy: -0.588 local terms energy: -412.091953 where: bonds (distance) C4'-P energy: -64.325 bonds (distance) P-C4' energy: -74.431 flat angles C4'-P-C4' energy: -91.814 flat angles P-C4'-P energy: -53.239 tors. eta vs tors. theta energy: -128.283 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: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1341.814310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.814310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.173955 (E_RNA) where: Base-Base interactions energy: -951.959 where: short stacking energy: -420.433 Base-Backbone interact. energy: -1.422 local terms energy: -389.792539 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -79.506 flat angles C4'-P-C4' energy: -75.689 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -117.890 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: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1368.621179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.410216 (E_RNA) where: Base-Base interactions energy: -975.003 where: short stacking energy: -410.287 Base-Backbone interact. energy: -2.442 local terms energy: -391.965119 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -77.579 flat angles C4'-P-C4' energy: -82.582 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -119.242 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: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1276.485345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.485345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.874363 (E_RNA) where: Base-Base interactions energy: -907.965 where: short stacking energy: -383.752 Base-Backbone interact. energy: 0.337 local terms energy: -376.246621 where: bonds (distance) C4'-P energy: -61.774 bonds (distance) P-C4' energy: -75.255 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -111.876 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1273.322987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.322987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.603139 (E_RNA) where: Base-Base interactions energy: -903.413 where: short stacking energy: -370.077 Base-Backbone interact. energy: -2.001 local terms energy: -368.189438 where: bonds (distance) C4'-P energy: -66.135 bonds (distance) P-C4' energy: -71.756 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -55.376 tors. eta vs tors. theta energy: -108.472 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: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1274.620615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.620615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.009616 (E_RNA) where: Base-Base interactions energy: -901.903 where: short stacking energy: -384.502 Base-Backbone interact. energy: -2.696 local terms energy: -370.410461 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -76.465 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -117.013 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: 499 Temperature: 1.250000 Total energy: -1144.078495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.078495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.406858 (E_RNA) where: Base-Base interactions energy: -817.182 where: short stacking energy: -324.254 Base-Backbone interact. energy: -2.134 local terms energy: -325.090953 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -89.488 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: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1039.203199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.203199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.930704 (E_RNA) where: Base-Base interactions energy: -731.287 where: short stacking energy: -284.029 Base-Backbone interact. energy: -1.548 local terms energy: -307.095330 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -56.255 tors. eta vs tors. theta energy: -57.511 Dist. restrs. and SS energy: 0.728 (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: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1091.861809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.861809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.089028 (E_RNA) where: Base-Base interactions energy: -755.195 where: short stacking energy: -332.086 Base-Backbone interact. energy: -1.219 local terms energy: -336.675139 where: bonds (distance) C4'-P energy: -68.211 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -100.092 Dist. restrs. and SS energy: 1.227 (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: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1440.559954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.559954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.098283 (E_RNA) where: Base-Base interactions energy: -1018.454 where: short stacking energy: -439.395 Base-Backbone interact. energy: -1.366 local terms energy: -421.278268 where: bonds (distance) C4'-P energy: -74.058 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -84.132 flat angles P-C4'-P energy: -66.743 tors. eta vs tors. theta energy: -122.495 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: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1425.223342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.223342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.718362 (E_RNA) where: Base-Base interactions energy: -1025.281 where: short stacking energy: -444.521 Base-Backbone interact. energy: -0.345 local terms energy: -400.093291 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -55.701 tors. eta vs tors. theta energy: -125.796 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: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1396.904986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.904986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.461018 (E_RNA) where: Base-Base interactions energy: -979.942 where: short stacking energy: -436.716 Base-Backbone interact. energy: -1.377 local terms energy: -416.141617 where: bonds (distance) C4'-P energy: -73.456 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -89.797 flat angles P-C4'-P energy: -56.441 tors. eta vs tors. theta energy: -125.898 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1350.516000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.516000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.542697 (E_RNA) where: Base-Base interactions energy: -969.242 where: short stacking energy: -408.662 Base-Backbone interact. energy: -0.782 local terms energy: -381.518311 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -72.778 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -114.314 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: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1275.202966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.202966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.667572 (E_RNA) where: Base-Base interactions energy: -911.131 where: short stacking energy: -395.403 Base-Backbone interact. energy: 0.808 local terms energy: -370.344816 where: bonds (distance) C4'-P energy: -63.974 bonds (distance) P-C4' energy: -65.281 flat angles C4'-P-C4' energy: -77.052 flat angles P-C4'-P energy: -52.004 tors. eta vs tors. theta energy: -112.034 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1269.313236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.313236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.024907 (E_RNA) where: Base-Base interactions energy: -897.081 where: short stacking energy: -380.892 Base-Backbone interact. energy: 1.399 local terms energy: -374.342944 where: bonds (distance) C4'-P energy: -68.892 bonds (distance) P-C4' energy: -70.975 flat angles C4'-P-C4' energy: -78.432 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -113.850 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: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1231.276715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.276715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.643439 (E_RNA) where: Base-Base interactions energy: -870.212 where: short stacking energy: -360.078 Base-Backbone interact. energy: -2.143 local terms energy: -360.287789 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -70.368 flat angles C4'-P-C4' energy: -77.554 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -109.716 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: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1148.156698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.156698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.732224 (E_RNA) where: Base-Base interactions energy: -809.424 where: short stacking energy: -341.578 Base-Backbone interact. energy: 5.156 local terms energy: -344.463573 where: bonds (distance) C4'-P energy: -63.665 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -54.006 tors. eta vs tors. theta energy: -88.362 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: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1073.034725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.034725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.056441 (E_RNA) where: Base-Base interactions energy: -762.551 where: short stacking energy: -313.247 Base-Backbone interact. energy: 3.359 local terms energy: -314.863853 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -66.911 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -83.280 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: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1045.897321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.897321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.677669 (E_RNA) where: Base-Base interactions energy: -759.560 where: short stacking energy: -308.651 Base-Backbone interact. energy: 2.301 local terms energy: -289.418465 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -74.719 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: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1438.116514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.116514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.536165 (E_RNA) where: Base-Base interactions energy: -1010.536 where: short stacking energy: -429.014 Base-Backbone interact. energy: -1.391 local terms energy: -426.608371 where: bonds (distance) C4'-P energy: -76.364 bonds (distance) P-C4' energy: -77.417 flat angles C4'-P-C4' energy: -89.130 flat angles P-C4'-P energy: -57.507 tors. eta vs tors. theta energy: -126.191 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: 501 Temperature: 0.950000 Total energy: -1409.132855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.132855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.449697 (E_RNA) where: Base-Base interactions energy: -997.191 where: short stacking energy: -415.332 Base-Backbone interact. energy: -2.093 local terms energy: -410.165597 where: bonds (distance) C4'-P energy: -69.198 bonds (distance) P-C4' energy: -82.248 flat angles C4'-P-C4' energy: -84.180 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -118.375 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: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1380.670500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.670500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.073107 (E_RNA) where: Base-Base interactions energy: -977.116 where: short stacking energy: -405.591 Base-Backbone interact. energy: -2.727 local terms energy: -401.229995 where: bonds (distance) C4'-P energy: -66.902 bonds (distance) P-C4' energy: -76.910 flat angles C4'-P-C4' energy: -84.374 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -116.855 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: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1339.654566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.654566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.165158 (E_RNA) where: Base-Base interactions energy: -957.640 where: short stacking energy: -419.056 Base-Backbone interact. energy: -1.364 local terms energy: -381.160625 where: bonds (distance) C4'-P energy: -64.543 bonds (distance) P-C4' energy: -71.594 flat angles C4'-P-C4' energy: -80.686 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -116.893 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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1288.581574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.581574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.362924 (E_RNA) where: Base-Base interactions energy: -910.337 where: short stacking energy: -382.661 Base-Backbone interact. energy: -1.315 local terms energy: -378.710781 where: bonds (distance) C4'-P energy: -76.529 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -79.311 flat angles P-C4'-P energy: -50.456 tors. eta vs tors. theta energy: -106.982 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1267.372346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.372346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.744473 (E_RNA) where: Base-Base interactions energy: -904.198 where: short stacking energy: -393.039 Base-Backbone interact. energy: -0.229 local terms energy: -364.317708 where: bonds (distance) C4'-P energy: -56.205 bonds (distance) P-C4' energy: -71.308 flat angles C4'-P-C4' energy: -80.112 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -108.624 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: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1260.215187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.215187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.106957 (E_RNA) where: Base-Base interactions energy: -893.164 where: short stacking energy: -362.191 Base-Backbone interact. energy: -0.205 local terms energy: -367.738738 where: bonds (distance) C4'-P energy: -62.302 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -80.227 flat angles P-C4'-P energy: -54.496 tors. eta vs tors. theta energy: -102.424 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: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1168.444474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.444474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.556734 (E_RNA) where: Base-Base interactions energy: -844.307 where: short stacking energy: -353.771 Base-Backbone interact. energy: -2.007 local terms energy: -323.243614 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -99.577 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: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1088.632226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.632226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.219124 (E_RNA) where: Base-Base interactions energy: -771.329 where: short stacking energy: -324.210 Base-Backbone interact. energy: -0.622 local terms energy: -318.267811 where: bonds (distance) C4'-P energy: -74.492 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -83.787 Dist. restrs. and SS energy: 1.587 (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: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1065.064335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.064335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.914893 (E_RNA) where: Base-Base interactions energy: -753.842 where: short stacking energy: -301.456 Base-Backbone interact. energy: -1.352 local terms energy: -311.720687 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -80.374 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 53893233 moves confirmed later: 58489700 all moves confirmed: 112382933 percent of confirmed moves: 14.047867 current total energy: -1385.540623 recalc. total energy: -1385.540623 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 52280260 moves confirmed later: 56368090 all moves confirmed: 108648350 percent of confirmed moves: 13.581044 current total energy: -1323.488720 recalc. total energy: -1323.488720 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 59934254 moves confirmed later: 66166103 all moves confirmed: 126100357 percent of confirmed moves: 15.762545 current total energy: -1315.693707 recalc. total energy: -1315.693707 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 51837139 moves confirmed later: 55747795 all moves confirmed: 107584934 percent of confirmed moves: 13.448117 current total energy: -1198.162688 recalc. total energy: -1198.162688 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 56117183 moves confirmed later: 61320117 all moves confirmed: 117437300 percent of confirmed moves: 14.679662 current total energy: -1174.027863 recalc. total energy: -1174.027863 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 58807165 moves confirmed later: 65008090 all moves confirmed: 123815255 percent of confirmed moves: 15.476907 current total energy: -1142.204578 recalc. total energy: -1142.204578 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 68278528 moves confirmed later: 76872181 all moves confirmed: 145150709 percent of confirmed moves: 18.143839 current total energy: -1153.430879 recalc. total energy: -1153.430879 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 68438887 moves confirmed later: 76993649 all moves confirmed: 145432536 percent of confirmed moves: 18.179067 current total energy: -1079.269864 recalc. total energy: -1079.269864 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 59586291 moves confirmed later: 65724460 all moves confirmed: 125310751 percent of confirmed moves: 15.663844 current total energy: -966.736125 recalc. total energy: -966.736125 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 52350855 moves confirmed later: 56472456 all moves confirmed: 108823311 percent of confirmed moves: 13.602914 current total energy: -932.415208 recalc. total energy: -932.415208 out arg RESULTS//1/5sRNA-dd707cab_01 Time of doing 8000000 iterations: 20738.427 seconds